Showing NP-Card for sodium (2S)-2,6,10,14-tetramethylpentadeca-1,18-diyl sulfate (NP0025503)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:36:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025503 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | sodium (2S)-2,6,10,14-tetramethylpentadeca-1,18-diyl sulfate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | sodium (2S)-2,6,10,14-tetramethylpentadeca-1,18-diyl sulfate is found in Sidnyum turbinatum. It was first documented in 2001 (Aiello, A., et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025503 (sodium (2S)-2,6,10,14-tetramethylpentadeca-1,18-diyl sulfate)Mrv1652306192119363D 69 68 0 0 0 0 999 V2000 2.8401 -0.0435 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 1.4485 0.5984 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7918 2.2611 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 1.9062 1.4822 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0208 1.3054 1.0555 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1285 1.8446 1.9118 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4906 1.1387 1.7378 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5132 -0.3542 2.1463 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3517 -0.6416 3.6463 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9250 -0.7879 4.1926 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0142 -1.8243 3.4990 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3876 -1.7392 4.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -3.2537 3.5886 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2443 -4.3382 2.8874 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4797 -4.1165 1.3868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7955 -4.0891 0.5159 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5106 -5.4413 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 -3.6892 -0.9265 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0850 -2.3156 -0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 -1.7251 -2.2989 S 0 0 2 0 0 6 0 0 0 0 0 0 1.8797 -2.3642 -2.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.2787 -2.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 -2.2266 -3.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 1.3169 0.3047 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3914 0.4309 -0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 0.6522 -2.1869 S 0 0 1 0 0 6 0 0 0 0 0 0 -2.3522 -0.6249 -2.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 1.3858 -2.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 1.6006 -2.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 -0.3321 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -0.6604 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 -0.2933 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 1.6412 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 2.1110 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 3.3311 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6308 1.9697 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 3.0000 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 1.6478 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 0.2183 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 1.5585 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 2.9090 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 1.8279 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 1.6716 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.9396 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 -0.7408 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 0.1364 4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 -1.5699 3.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 0.1872 4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -1.0483 5.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -1.5474 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -2.3454 3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -2.0806 5.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -0.7085 4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 -3.5325 4.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -3.2769 3.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -5.3066 3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -4.4264 3.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -4.9194 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -3.1892 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -3.3312 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -5.4190 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 -5.7017 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -6.2417 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -4.3092 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 -3.8240 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -1.7399 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 2.3553 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 1.0929 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 1.0884 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 14 15 1 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 15 16 1 0 0 0 0 2 1 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 16 18 1 0 0 0 0 11 12 1 0 0 0 0 8 9 1 0 0 0 0 20 21 2 0 0 0 0 18 19 1 0 0 0 0 20 22 2 0 0 0 0 11 13 1 0 0 0 0 20 23 1 6 0 0 0 19 20 1 0 0 0 0 24 25 1 0 0 0 0 7 8 1 0 0 0 0 26 25 1 1 0 0 0 7 24 1 0 0 0 0 26 27 2 0 0 0 0 13 14 1 0 0 0 0 26 28 2 0 0 0 0 7 6 1 0 0 0 0 26 29 1 0 0 0 0 9 10 1 0 0 0 0 16 17 1 0 0 0 0 7 43 1 1 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 6 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 1 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 2 33 1 6 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 23 66 1 0 0 0 0 29 69 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 M END 3D MOL for NP0025503 (sodium (2S)-2,6,10,14-tetramethylpentadeca-1,18-diyl sulfate)RDKit 3D 69 68 0 0 0 0 0 0 0 0999 V2000 2.8401 -0.0435 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 1.4485 0.5984 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7918 2.2611 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 1.9062 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 1.3054 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 1.8446 1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 1.1387 1.7378 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5132 -0.3542 2.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 -0.6416 3.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.7879 4.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -1.8243 3.4990 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3876 -1.7392 4.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -3.2537 3.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 -4.3382 2.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 -4.1165 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 -4.0891 0.5159 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5106 -5.4413 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 -3.6892 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -2.3156 -0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 -1.7251 -2.2989 S 0 0 2 0 0 6 0 0 0 0 0 0 1.8797 -2.3642 -2.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.2787 -2.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 -2.2266 -3.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 1.3169 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 0.4309 -0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 0.6522 -2.1869 S 0 0 1 0 0 6 0 0 0 0 0 0 -2.3522 -0.6249 -2.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 1.3858 -2.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 1.6006 -2.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 -0.3321 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -0.6604 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 -0.2933 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 1.6412 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 2.1110 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 3.3311 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6308 1.9697 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 3.0000 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 1.6478 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 0.2183 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 1.5585 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 2.9090 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 1.8279 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 1.6716 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.9396 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 -0.7408 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 0.1364 4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 -1.5699 3.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 0.1872 4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -1.0483 5.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -1.5474 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -2.3454 3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -2.0806 5.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -0.7085 4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 -3.5325 4.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -3.2769 3.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -5.3066 3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -4.4264 3.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -4.9194 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -3.1892 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -3.3312 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -5.4190 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 -5.7017 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -6.2417 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -4.3092 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 -3.8240 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -1.7399 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 2.3553 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 1.0929 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 1.0884 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 14 15 1 0 5 4 1 0 4 2 1 0 15 16 1 0 2 1 1 0 10 11 1 0 2 3 1 0 16 18 1 0 11 12 1 0 8 9 1 0 20 21 2 0 18 19 1 0 20 22 2 0 11 13 1 0 20 23 1 6 19 20 1 0 24 25 1 0 7 8 1 0 26 25 1 1 7 24 1 0 26 27 2 0 13 14 1 0 26 28 2 0 7 6 1 0 26 29 1 0 9 10 1 0 16 17 1 0 7 43 1 1 8 44 1 0 8 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 10 49 1 0 11 50 1 6 13 54 1 0 13 55 1 0 14 56 1 0 14 57 1 0 15 58 1 0 15 59 1 0 16 60 1 1 18 64 1 0 18 65 1 0 24 67 1 0 24 68 1 0 6 41 1 0 6 42 1 0 5 39 1 0 5 40 1 0 4 37 1 0 4 38 1 0 2 33 1 6 1 30 1 0 1 31 1 0 1 32 1 0 3 34 1 0 3 35 1 0 3 36 1 0 12 51 1 0 12 52 1 0 12 53 1 0 23 66 1 0 29 69 1 0 17 61 1 0 17 62 1 0 17 63 1 0 M END 3D SDF for NP0025503 (sodium (2S)-2,6,10,14-tetramethylpentadeca-1,18-diyl sulfate)Mrv1652306192119363D 69 68 0 0 0 0 999 V2000 2.8401 -0.0435 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 1.4485 0.5984 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7918 2.2611 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 1.9062 1.4822 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0208 1.3054 1.0555 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1285 1.8446 1.9118 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4906 1.1387 1.7378 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5132 -0.3542 2.1463 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3517 -0.6416 3.6463 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9250 -0.7879 4.1926 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0142 -1.8243 3.4990 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3876 -1.7392 4.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -3.2537 3.5886 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2443 -4.3382 2.8874 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4797 -4.1165 1.3868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7955 -4.0891 0.5159 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5106 -5.4413 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 -3.6892 -0.9265 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0850 -2.3156 -0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 -1.7251 -2.2989 S 0 0 2 0 0 6 0 0 0 0 0 0 1.8797 -2.3642 -2.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.2787 -2.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 -2.2266 -3.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 1.3169 0.3047 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3914 0.4309 -0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 0.6522 -2.1869 S 0 0 1 0 0 6 0 0 0 0 0 0 -2.3522 -0.6249 -2.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 1.3858 -2.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 1.6006 -2.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 -0.3321 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -0.6604 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 -0.2933 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 1.6412 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 2.1110 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 3.3311 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6308 1.9697 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 3.0000 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 1.6478 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 0.2183 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 1.5585 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 2.9090 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 1.8279 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 1.6716 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.9396 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 -0.7408 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 0.1364 4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 -1.5699 3.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 0.1872 4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -1.0483 5.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -1.5474 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -2.3454 3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -2.0806 5.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -0.7085 4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 -3.5325 4.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -3.2769 3.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -5.3066 3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -4.4264 3.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -4.9194 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -3.1892 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -3.3312 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -5.4190 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 -5.7017 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -6.2417 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -4.3092 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 -3.8240 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -1.7399 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 2.3553 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 1.0929 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 1.0884 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 14 15 1 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 15 16 1 0 0 0 0 2 1 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 16 18 1 0 0 0 0 11 12 1 0 0 0 0 8 9 1 0 0 0 0 20 21 2 0 0 0 0 18 19 1 0 0 0 0 20 22 2 0 0 0 0 11 13 1 0 0 0 0 20 23 1 6 0 0 0 19 20 1 0 0 0 0 24 25 1 0 0 0 0 7 8 1 0 0 0 0 26 25 1 1 0 0 0 7 24 1 0 0 0 0 26 27 2 0 0 0 0 13 14 1 0 0 0 0 26 28 2 0 0 0 0 7 6 1 0 0 0 0 26 29 1 0 0 0 0 9 10 1 0 0 0 0 16 17 1 0 0 0 0 7 43 1 1 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 6 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 1 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 2 33 1 6 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 23 66 1 0 0 0 0 29 69 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 M END > <DATABASE_ID> NP0025503 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[S](=O)(=O)OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])O[S](=O)(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C19H40O8S2/c1-16(2)8-5-12-19(15-27-29(23,24)25)13-7-10-17(3)9-6-11-18(4)14-26-28(20,21)22/h16-19H,5-15H2,1-4H3,(H,20,21,22)(H,23,24,25)/t17-,18-,19+/m0/s1 > <INCHI_KEY> WOCUWJQHAIJZGY-GBESFXJTSA-N > <FORMULA> C19H40O8S2 > <MOLECULAR_WEIGHT> 460.64 > <EXACT_MASS> 460.216460596 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 47.17165808617293 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2S,6S,10R)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxy}sulfonic acid > <ALOGPS_LOGP> 0.55 > <JCHEM_LOGP> 5.672854025666666 > <ALOGPS_LOGS> -5.15 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> -0.8226080230152428 > <JCHEM_PKA_STRONGEST_ACIDIC> -1.4679640547578732 > <JCHEM_POLAR_SURFACE_AREA> 127.2 > <JCHEM_REFRACTIVITY> 112.69859999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.27e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2S,6S,10R)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025503 (sodium (2S)-2,6,10,14-tetramethylpentadeca-1,18-diyl sulfate)RDKit 3D 69 68 0 0 0 0 0 0 0 0999 V2000 2.8401 -0.0435 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 1.4485 0.5984 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7918 2.2611 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 1.9062 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 1.3054 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 1.8446 1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 1.1387 1.7378 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5132 -0.3542 2.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 -0.6416 3.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.7879 4.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -1.8243 3.4990 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3876 -1.7392 4.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -3.2537 3.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 -4.3382 2.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 -4.1165 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 -4.0891 0.5159 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5106 -5.4413 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 -3.6892 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -2.3156 -0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 -1.7251 -2.2989 S 0 0 2 0 0 6 0 0 0 0 0 0 1.8797 -2.3642 -2.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.2787 -2.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 -2.2266 -3.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 1.3169 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 0.4309 -0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 0.6522 -2.1869 S 0 0 1 0 0 6 0 0 0 0 0 0 -2.3522 -0.6249 -2.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 1.3858 -2.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 1.6006 -2.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 -0.3321 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -0.6604 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 -0.2933 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 1.6412 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 2.1110 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 3.3311 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6308 1.9697 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 3.0000 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 1.6478 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 0.2183 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 1.5585 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 2.9090 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 1.8279 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 1.6716 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.9396 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 -0.7408 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 0.1364 4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 -1.5699 3.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 0.1872 4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -1.0483 5.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -1.5474 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -2.3454 3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -2.0806 5.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -0.7085 4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 -3.5325 4.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -3.2769 3.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -5.3066 3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -4.4264 3.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -4.9194 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -3.1892 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -3.3312 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -5.4190 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 -5.7017 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -6.2417 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -4.3092 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 -3.8240 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -1.7399 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 2.3553 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 1.0929 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 1.0884 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 14 15 1 0 5 4 1 0 4 2 1 0 15 16 1 0 2 1 1 0 10 11 1 0 2 3 1 0 16 18 1 0 11 12 1 0 8 9 1 0 20 21 2 0 18 19 1 0 20 22 2 0 11 13 1 0 20 23 1 6 19 20 1 0 24 25 1 0 7 8 1 0 26 25 1 1 7 24 1 0 26 27 2 0 13 14 1 0 26 28 2 0 7 6 1 0 26 29 1 0 9 10 1 0 16 17 1 0 7 43 1 1 8 44 1 0 8 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 10 49 1 0 11 50 1 6 13 54 1 0 13 55 1 0 14 56 1 0 14 57 1 0 15 58 1 0 15 59 1 0 16 60 1 1 18 64 1 0 18 65 1 0 24 67 1 0 24 68 1 0 6 41 1 0 6 42 1 0 5 39 1 0 5 40 1 0 4 37 1 0 4 38 1 0 2 33 1 6 1 30 1 0 1 31 1 0 1 32 1 0 3 34 1 0 3 35 1 0 3 36 1 0 12 51 1 0 12 52 1 0 12 53 1 0 23 66 1 0 29 69 1 0 17 61 1 0 17 62 1 0 17 63 1 0 M END PDB for NP0025503 (sodium (2S)-2,6,10,14-tetramethylpentadeca-1,18-diyl sulfate)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 2.840 -0.044 0.755 0.00 0.00 C+0 HETATM 2 C UNK 0 2.540 1.448 0.598 0.00 0.00 C+0 HETATM 3 C UNK 0 3.792 2.261 0.938 0.00 0.00 C+0 HETATM 4 C UNK 0 1.364 1.906 1.482 0.00 0.00 C+0 HETATM 5 C UNK 0 0.021 1.305 1.056 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.129 1.845 1.912 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.491 1.139 1.738 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.513 -0.354 2.146 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.352 -0.642 3.646 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.925 -0.788 4.193 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.014 -1.824 3.499 0.00 0.00 C+0 HETATM 12 C UNK 0 1.388 -1.739 4.117 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.587 -3.254 3.589 0.00 0.00 C+0 HETATM 14 C UNK 0 0.244 -4.338 2.887 0.00 0.00 C+0 HETATM 15 C UNK 0 0.480 -4.117 1.387 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.796 -4.089 0.516 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.511 -5.441 0.519 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.446 -3.689 -0.927 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.085 -2.316 -0.952 0.00 0.00 O+0 HETATM 20 S UNK 0 0.599 -1.725 -2.299 0.00 0.00 S+0 HETATM 21 O UNK 0 1.880 -2.364 -2.487 0.00 0.00 O+0 HETATM 22 O UNK 0 0.466 -0.279 -2.252 0.00 0.00 O+0 HETATM 23 O UNK 0 -0.394 -2.227 -3.463 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.036 1.317 0.305 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.391 0.431 -0.595 0.00 0.00 O+0 HETATM 26 S UNK 0 -2.603 0.652 -2.187 0.00 0.00 S+0 HETATM 27 O UNK 0 -2.352 -0.625 -2.833 0.00 0.00 O+0 HETATM 28 O UNK 0 -3.826 1.386 -2.416 0.00 0.00 O+0 HETATM 29 O UNK 0 -1.360 1.601 -2.565 0.00 0.00 O+0 HETATM 30 H UNK 0 3.698 -0.332 0.138 0.00 0.00 H+0 HETATM 31 H UNK 0 1.994 -0.660 0.441 0.00 0.00 H+0 HETATM 32 H UNK 0 3.075 -0.293 1.795 0.00 0.00 H+0 HETATM 33 H UNK 0 2.289 1.641 -0.452 0.00 0.00 H+0 HETATM 34 H UNK 0 4.093 2.111 1.980 0.00 0.00 H+0 HETATM 35 H UNK 0 3.614 3.331 0.786 0.00 0.00 H+0 HETATM 36 H UNK 0 4.631 1.970 0.297 0.00 0.00 H+0 HETATM 37 H UNK 0 1.286 3.000 1.436 0.00 0.00 H+0 HETATM 38 H UNK 0 1.566 1.648 2.530 0.00 0.00 H+0 HETATM 39 H UNK 0 0.065 0.218 1.124 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.156 1.559 0.006 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.259 2.909 1.673 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.849 1.828 2.969 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.191 1.672 2.396 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.806 -0.940 1.554 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.505 -0.741 1.870 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.868 0.136 4.222 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.892 -1.570 3.869 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.431 0.187 4.173 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.004 -1.048 5.257 0.00 0.00 H+0 HETATM 50 H UNK 0 0.084 -1.547 2.447 0.00 0.00 H+0 HETATM 51 H UNK 0 2.108 -2.345 3.561 0.00 0.00 H+0 HETATM 52 H UNK 0 1.383 -2.081 5.158 0.00 0.00 H+0 HETATM 53 H UNK 0 1.759 -0.709 4.101 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.687 -3.533 4.646 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.600 -3.277 3.176 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.245 -5.307 3.044 0.00 0.00 H+0 HETATM 57 H UNK 0 1.219 -4.426 3.382 0.00 0.00 H+0 HETATM 58 H UNK 0 1.137 -4.919 1.026 0.00 0.00 H+0 HETATM 59 H UNK 0 1.047 -3.189 1.247 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.480 -3.331 0.914 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.386 -5.419 -0.140 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.868 -5.702 1.519 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.848 -6.242 0.172 0.00 0.00 H+0 HETATM 64 H UNK 0 0.372 -4.309 -1.311 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.319 -3.824 -1.575 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.253 -1.740 -3.369 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.903 2.355 -0.022 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.109 1.093 0.297 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.524 1.088 -2.420 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 4 1 3 33 CONECT 3 2 34 35 36 CONECT 4 5 2 37 38 CONECT 5 6 4 39 40 CONECT 6 5 7 41 42 CONECT 7 8 24 6 43 CONECT 8 9 7 44 45 CONECT 9 8 10 46 47 CONECT 10 11 9 48 49 CONECT 11 10 12 13 50 CONECT 12 11 51 52 53 CONECT 13 11 14 54 55 CONECT 14 15 13 56 57 CONECT 15 14 16 58 59 CONECT 16 15 18 17 60 CONECT 17 16 61 62 63 CONECT 18 16 19 64 65 CONECT 19 18 20 CONECT 20 21 22 23 19 CONECT 21 20 CONECT 22 20 CONECT 23 20 66 CONECT 24 25 7 67 68 CONECT 25 24 26 CONECT 26 25 27 28 29 CONECT 27 26 CONECT 28 26 CONECT 29 26 69 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 2 CONECT 34 3 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 7 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 12 CONECT 52 12 CONECT 53 12 CONECT 54 13 CONECT 55 13 CONECT 56 14 CONECT 57 14 CONECT 58 15 CONECT 59 15 CONECT 60 16 CONECT 61 17 CONECT 62 17 CONECT 63 17 CONECT 64 18 CONECT 65 18 CONECT 66 23 CONECT 67 24 CONECT 68 24 CONECT 69 29 MASTER 0 0 0 0 0 0 0 0 69 0 136 0 END SMILES for NP0025503 (sodium (2S)-2,6,10,14-tetramethylpentadeca-1,18-diyl sulfate)[H]O[S](=O)(=O)OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])O[S](=O)(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0025503 (sodium (2S)-2,6,10,14-tetramethylpentadeca-1,18-diyl sulfate)InChI=1S/C19H40O8S2/c1-16(2)8-5-12-19(15-27-29(23,24)25)13-7-10-17(3)9-6-11-18(4)14-26-28(20,21)22/h16-19H,5-15H2,1-4H3,(H,20,21,22)(H,23,24,25)/t17-,18-,19+/m0/s1 3D Structure for NP0025503 (sodium (2S)-2,6,10,14-tetramethylpentadeca-1,18-diyl sulfate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C19H40O8S2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 460.6400 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 460.21646 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | {[(2S,6S,10R)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxy}sulfonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2S,6S,10R)-2,6,14-trimethyl-10-[(sulfooxy)methyl]pentadecyl]oxysulfonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[S](=O)(=O)OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])O[S](=O)(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C19H40O8S2/c1-16(2)8-5-12-19(15-27-29(23,24)25)13-7-10-17(3)9-6-11-18(4)14-26-28(20,21)22/h16-19H,5-15H2,1-4H3,(H,20,21,22)(H,23,24,25)/t17-,18-,19+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WOCUWJQHAIJZGY-GBESFXJTSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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