Showing NP-Card for 1-Deoxydihydroceramide-1-sulfonic acid (NP0138932)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:29:52 UTC | |||||||||||||||
Updated at | 2022-06-29 19:29:52 UTC | |||||||||||||||
NP-MRD ID | NP0138932 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 1-Deoxydihydroceramide-1-sulfonic acid | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0138932 (1-Deoxydihydroceramide-1-sulfonic acid)Mrv1652306292221292D 39 38 0 0 1 0 999 V2000 -5.4355 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7210 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9961 4.2868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9961 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 3.0493 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6941 2.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 2.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 4.6993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7118 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5697 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9987 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7131 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 17 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 16 39 1 6 0 0 0 M END 3D MOL for NP0138932 (1-Deoxydihydroceramide-1-sulfonic acid)RDKit 3D 102101 0 0 0 0 0 0 0 0999 V2000 -12.5766 -4.4128 -1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9555 -3.0884 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5765 -1.9006 -1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0962 -1.7616 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8389 -0.5280 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3408 -0.3415 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1029 0.8895 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6078 1.0764 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9683 -0.0532 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 0.0424 1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 0.0778 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 1.1265 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 1.0296 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 1.2826 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 0.4623 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 0.8488 1.4604 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7478 1.6789 2.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 1.6555 0.9061 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5166 2.9384 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 3.8323 -0.3787 S 0 0 0 0 0 6 0 0 0 0 0 0 2.8552 4.2003 0.7394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 3.0103 -1.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 5.2390 -1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 2.0502 1.9734 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 1.7595 1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 1.1376 0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 2.1849 3.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5988 1.8457 2.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8957 0.3665 2.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3888 0.1345 2.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9849 0.7469 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4424 0.1674 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 0.9025 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7327 0.4069 -2.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1012 -1.0523 -2.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5946 -1.2478 -2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0169 -2.6866 -2.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5256 -2.7121 -2.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0721 -4.0912 -2.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4696 -5.1190 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3652 -4.8146 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5975 -4.3697 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5964 -2.9973 -3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0818 -3.0750 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1271 -1.9256 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9595 -0.9990 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5768 -1.6296 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6563 -2.6474 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3042 -0.6807 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2460 0.3771 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8252 -0.2882 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9522 -1.2590 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4465 1.7665 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6357 0.8318 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2072 1.3527 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5079 1.9770 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5264 -0.2588 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0898 -1.0334 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3681 0.8861 2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3256 -0.8772 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3983 -0.9123 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 0.1489 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6561 2.1058 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 0.8983 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 0.0296 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 1.8185 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 2.2296 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 -0.4882 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 -0.0451 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 1.5554 3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 1.0766 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 3.5836 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 2.7162 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 5.5677 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 2.5695 2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 1.7755 4.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 3.2951 3.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9557 2.3093 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1698 2.3143 3.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4284 -0.1171 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5352 -0.1453 3.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8724 0.5802 3.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5656 -0.9677 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8691 1.8409 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1044 0.5832 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5930 -0.9193 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3488 0.3463 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2280 0.9185 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7878 1.9632 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6700 0.5210 -2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3110 0.9910 -3.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 -1.3094 -3.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5343 -1.7380 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9666 -0.9012 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1556 -0.6635 -3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7455 -3.0719 -3.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5758 -3.3447 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7324 -2.3718 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9729 -1.9744 -3.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2726 -4.8535 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8127 -4.3496 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6795 -4.1743 -3.4783 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 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 23 1 0 20 21 2 0 20 22 2 0 18 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 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 10 59 1 0 10 60 1 0 11 61 1 0 11 62 1 0 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 15 68 1 0 16 69 1 1 17 70 1 0 18 71 1 6 19 72 1 0 19 73 1 0 23 74 1 0 24 75 1 0 27 76 1 0 27 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 39102 1 0 M END 3D SDF for NP0138932 (1-Deoxydihydroceramide-1-sulfonic acid)Mrv1652306292221292D 39 38 0 0 1 0 999 V2000 -5.4355 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7210 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9961 4.2868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9961 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 3.0493 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6941 2.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 2.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 4.6993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7118 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5697 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9987 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7131 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 17 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 16 39 1 6 0 0 0 M END > <DATABASE_ID> NP0138932 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CS(O)(=O)=O)NC(=O)CCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C32H63NO5S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(34)30(29-39(36,37)38)33-32(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34H,3-24,26,28-29H2,1-2H3,(H,33,35)(H,36,37,38)/b27-25+/t30-,31+/m1/s1 > <INCHI_KEY> ZDDRTKNXOLODNW-FNLWOPTCSA-N > <FORMULA> C32H63NO5S > <MOLECULAR_WEIGHT> 573.92 > <EXACT_MASS> 573.442695307 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 102 > <JCHEM_AVERAGE_POLARIZABILITY> 72.9728048794611 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4E)-3-hydroxy-2-tetradecanamidooctadec-4-ene-1-sulfonic acid > <ALOGPS_LOGP> 5.72 > <JCHEM_LOGP> 8.891200892979585 > <ALOGPS_LOGS> -7.13 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.847939388459658 > <JCHEM_PKA_STRONGEST_ACIDIC> -0.5417724759746676 > <JCHEM_PKA_STRONGEST_BASIC> -1.179289059781032 > <JCHEM_POLAR_SURFACE_AREA> 103.7 > <JCHEM_REFRACTIVITY> 164.96769999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 29 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.22e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4E)-3-hydroxy-2-tetradecanamidooctadec-4-ene-1-sulfonic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138932 (1-Deoxydihydroceramide-1-sulfonic acid)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 -10.146 8.002 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.813 8.772 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.479 8.002 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.145 8.772 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.812 8.002 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.478 8.772 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.144 8.002 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.810 8.772 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.523 8.002 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.857 8.772 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.191 8.002 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.524 8.772 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.858 8.002 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 7.192 8.772 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.525 8.002 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.859 8.772 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 11.193 8.002 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 11.193 6.462 0.000 0.00 0.00 C+0 HETATM 19 S UNK 0 9.859 5.692 0.000 0.00 0.00 S+0 HETATM 20 O UNK 0 9.089 7.026 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 10.629 4.358 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 8.525 4.922 0.000 0.00 0.00 O+0 HETATM 23 N UNK 0 12.526 8.772 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 13.860 8.002 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 13.860 6.462 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 15.194 8.772 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 16.527 8.002 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 17.861 8.772 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 19.195 8.002 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 20.528 8.772 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 21.862 8.002 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 23.196 8.772 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 24.529 8.002 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 25.863 8.772 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 27.197 8.002 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 28.530 8.772 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 29.864 8.002 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.198 8.772 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 9.859 10.312 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 39 CONECT 17 16 18 23 CONECT 18 17 19 CONECT 19 18 20 21 22 CONECT 20 19 CONECT 21 19 CONECT 22 19 CONECT 23 17 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 CONECT 39 16 MASTER 0 0 0 0 0 0 0 0 39 0 76 0 END SMILES for NP0138932 (1-Deoxydihydroceramide-1-sulfonic acid)CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CS(O)(=O)=O)NC(=O)CCCCCCCCCCCCC INCHI for NP0138932 (1-Deoxydihydroceramide-1-sulfonic acid)InChI=1S/C32H63NO5S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(34)30(29-39(36,37)38)33-32(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34H,3-24,26,28-29H2,1-2H3,(H,33,35)(H,36,37,38)/b27-25+/t30-,31+/m1/s1 3D Structure for NP0138932 (1-Deoxydihydroceramide-1-sulfonic acid) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C32H63NO5S | |||||||||||||||
Average Mass | 573.9200 Da | |||||||||||||||
Monoisotopic Mass | 573.44270 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CS(O)(=O)=O)NC(=O)CCCCCCCCCCCCC | |||||||||||||||
InChI Identifier | InChI=1S/C32H63NO5S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(34)30(29-39(36,37)38)33-32(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34H,3-24,26,28-29H2,1-2H3,(H,33,35)(H,36,37,38)/b27-25+/t30-,31+/m1/s1 | |||||||||||||||
InChI Key | ZDDRTKNXOLODNW-FNLWOPTCSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
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Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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 | Not Available |