Showing NP-Card for Sulfobacin B (NP0022284)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:29:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:38:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022284 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Sulfobacin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Sulfobacin B is found in Chryseobacterium and Chryseobacterium sp. NR 2993. It was first documented in 1995 (PMID: 7592056). Based on a literature review very few articles have been published on N-(13-methyl-tetradecanoyl)-capnine. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022284 (Sulfobacin B)Mrv1652307042108063D 104103 0 0 0 0 999 V2000 12.5424 -1.0466 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8747 0.2392 0.9983 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2112 1.2893 2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3562 0.0603 0.9239 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8879 -0.3973 2.2711 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3753 -0.6109 2.3347 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6984 0.6991 2.0437 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2077 0.6187 2.1006 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7069 -0.3637 1.0660 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1779 -0.4210 1.1151 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6478 -1.3881 0.1101 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0286 -1.0307 -1.3137 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4885 -2.0313 -2.2840 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0168 -2.1406 -2.2684 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3540 -0.8929 -2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 0.1292 -2.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 -0.8054 -2.7149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 0.4061 -3.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2110 0.2685 -4.5098 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3308 -1.0523 -4.7944 S 0 0 1 0 0 6 0 0 0 0 0 0 -3.6491 -0.9096 -4.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -1.1029 -6.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -2.5256 -4.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 0.7778 -2.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5076 1.9309 -2.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 0.7903 -0.7571 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1710 1.1291 0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3488 0.4786 0.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6898 0.3969 0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9800 -0.2086 -0.9073 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4682 -0.3255 -1.2460 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0976 1.0227 -1.2741 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5552 0.8319 -1.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3081 -0.0341 -0.6868 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2937 0.6042 0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0400 -0.2032 1.6997 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9686 0.5491 3.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7024 -0.2070 4.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5484 0.8563 3.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8665 -1.9256 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4124 -1.2335 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9061 -1.0665 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2514 0.6186 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4192 2.0792 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1564 1.8096 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3693 0.8921 3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1968 -0.7613 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9323 0.9997 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1330 0.3771 3.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3530 -1.3670 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1707 -0.9439 3.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0763 -1.4181 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9756 1.0206 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 1.4940 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 1.6209 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 0.2450 3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 -1.3581 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 0.0133 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 0.5703 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -0.7856 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -1.3567 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 -2.4188 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -1.0728 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -0.0212 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 -3.0363 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 -1.7010 -3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -2.4315 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -2.9719 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 -1.6526 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 1.2573 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2795 0.0205 -5.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 1.2159 -4.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 -2.7163 -5.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -0.0823 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 2.4172 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 1.4600 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -0.2219 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 2.3002 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 1.1098 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -0.6095 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 0.8954 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3514 -0.1396 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 1.4511 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -1.1674 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6414 0.5282 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4958 -0.7396 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9207 -0.9720 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6418 1.6763 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0151 1.5469 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0262 1.8468 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5571 0.4158 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3609 -0.0808 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9449 -1.0828 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8620 1.5709 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3079 0.8156 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0604 -0.4431 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5002 -1.1708 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5049 1.5354 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0705 -0.9995 4.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1033 0.5173 4.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6118 -0.6322 3.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2223 1.8727 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4214 0.8825 4.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8695 0.1187 2.9320 H 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 2 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 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 1 0 0 0 18 24 1 0 0 0 0 24 25 1 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 37 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 6 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 14 67 1 0 0 0 0 14 68 1 0 0 0 0 17 69 1 0 0 0 0 18 70 1 6 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 1 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 30 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 32 88 1 0 0 0 0 32 89 1 0 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 34 92 1 0 0 0 0 34 93 1 0 0 0 0 35 94 1 0 0 0 0 35 95 1 0 0 0 0 36 96 1 0 0 0 0 36 97 1 0 0 0 0 37 98 1 6 0 0 0 38 99 1 0 0 0 0 38100 1 0 0 0 0 38101 1 0 0 0 0 39102 1 0 0 0 0 39103 1 0 0 0 0 39104 1 0 0 0 0 M END 3D MOL for NP0022284 (Sulfobacin B)RDKit 3D 104103 0 0 0 0 0 0 0 0999 V2000 12.5424 -1.0466 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8747 0.2392 0.9983 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2112 1.2893 2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3562 0.0603 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8879 -0.3973 2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3753 -0.6109 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6984 0.6991 2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 0.6187 2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -0.3637 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -0.4210 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 -1.3881 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 -1.0307 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -2.0313 -2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -2.1406 -2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -0.8929 -2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 0.1292 -2.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 -0.8054 -2.7149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 0.4061 -3.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2110 0.2685 -4.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -1.0523 -4.7944 S 0 0 1 0 0 6 0 0 0 0 0 0 -3.6491 -0.9096 -4.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -1.1029 -6.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -2.5256 -4.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 0.7778 -2.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5076 1.9309 -2.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 0.7903 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 1.1291 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 0.4786 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6898 0.3969 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 -0.2086 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4682 -0.3255 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0976 1.0227 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5552 0.8319 -1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3081 -0.0341 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2937 0.6042 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0400 -0.2032 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9686 0.5491 3.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7024 -0.2070 4.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5484 0.8563 3.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8665 -1.9256 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4124 -1.2335 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9061 -1.0665 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2514 0.6186 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4192 2.0792 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1564 1.8096 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3693 0.8921 3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1968 -0.7613 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9323 0.9997 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1330 0.3771 3.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3530 -1.3670 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1707 -0.9439 3.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0763 -1.4181 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9756 1.0206 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 1.4940 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 1.6209 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 0.2450 3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 -1.3581 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 0.0133 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 0.5703 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -0.7856 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -1.3567 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 -2.4188 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -1.0728 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -0.0212 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 -3.0363 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 -1.7010 -3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -2.4315 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -2.9719 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 -1.6526 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 1.2573 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2795 0.0205 -5.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 1.2159 -4.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 -2.7163 -5.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -0.0823 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 2.4172 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 1.4600 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -0.2219 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 2.3002 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 1.1098 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -0.6095 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 0.8954 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3514 -0.1396 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 1.4511 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -1.1674 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6414 0.5282 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4958 -0.7396 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9207 -0.9720 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6418 1.6763 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0151 1.5469 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0262 1.8468 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5571 0.4158 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3609 -0.0808 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9449 -1.0828 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8620 1.5709 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3079 0.8156 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0604 -0.4431 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5002 -1.1708 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5049 1.5354 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0705 -0.9995 4.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1033 0.5173 4.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6118 -0.6322 3.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2223 1.8727 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4214 0.8825 4.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8695 0.1187 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 1 18 24 1 0 24 25 1 0 24 26 1 0 26 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 37 39 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 6 3 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 14 68 1 0 17 69 1 0 18 70 1 6 19 71 1 0 19 72 1 0 23 73 1 0 24 74 1 1 25 75 1 0 26 76 1 0 26 77 1 0 27 78 1 0 27 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 6 38 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 39104 1 0 M END 3D SDF for NP0022284 (Sulfobacin B)Mrv1652307042108063D 104103 0 0 0 0 999 V2000 12.5424 -1.0466 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8747 0.2392 0.9983 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2112 1.2893 2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3562 0.0603 0.9239 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8879 -0.3973 2.2711 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3753 -0.6109 2.3347 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6984 0.6991 2.0437 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2077 0.6187 2.1006 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7069 -0.3637 1.0660 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1779 -0.4210 1.1151 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6478 -1.3881 0.1101 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0286 -1.0307 -1.3137 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4885 -2.0313 -2.2840 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0168 -2.1406 -2.2684 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3540 -0.8929 -2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 0.1292 -2.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 -0.8054 -2.7149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 0.4061 -3.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2110 0.2685 -4.5098 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3308 -1.0523 -4.7944 S 0 0 1 0 0 6 0 0 0 0 0 0 -3.6491 -0.9096 -4.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -1.1029 -6.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -2.5256 -4.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 0.7778 -2.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5076 1.9309 -2.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 0.7903 -0.7571 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1710 1.1291 0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3488 0.4786 0.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6898 0.3969 0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9800 -0.2086 -0.9073 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4682 -0.3255 -1.2460 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0976 1.0227 -1.2741 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5552 0.8319 -1.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3081 -0.0341 -0.6868 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2937 0.6042 0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0400 -0.2032 1.6997 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9686 0.5491 3.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7024 -0.2070 4.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5484 0.8563 3.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8665 -1.9256 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4124 -1.2335 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9061 -1.0665 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2514 0.6186 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4192 2.0792 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1564 1.8096 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3693 0.8921 3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1968 -0.7613 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9323 0.9997 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1330 0.3771 3.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3530 -1.3670 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1707 -0.9439 3.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0763 -1.4181 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9756 1.0206 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 1.4940 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 1.6209 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 0.2450 3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 -1.3581 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 0.0133 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 0.5703 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -0.7856 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -1.3567 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 -2.4188 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -1.0728 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -0.0212 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 -3.0363 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 -1.7010 -3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -2.4315 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -2.9719 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 -1.6526 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 1.2573 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2795 0.0205 -5.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 1.2159 -4.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 -2.7163 -5.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -0.0823 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 2.4172 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 1.4600 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -0.2219 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 2.3002 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 1.1098 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -0.6095 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 0.8954 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3514 -0.1396 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 1.4511 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -1.1674 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6414 0.5282 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4958 -0.7396 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9207 -0.9720 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6418 1.6763 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0151 1.5469 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0262 1.8468 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5571 0.4158 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3609 -0.0808 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9449 -1.0828 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8620 1.5709 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3079 0.8156 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0604 -0.4431 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5002 -1.1708 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5049 1.5354 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0705 -0.9995 4.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1033 0.5173 4.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6118 -0.6322 3.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2223 1.8727 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4214 0.8825 4.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8695 0.1187 2.9320 H 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 2 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 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 1 0 0 0 18 24 1 0 0 0 0 24 25 1 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 37 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 6 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 14 67 1 0 0 0 0 14 68 1 0 0 0 0 17 69 1 0 0 0 0 18 70 1 6 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 1 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 30 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 32 88 1 0 0 0 0 32 89 1 0 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 34 92 1 0 0 0 0 34 93 1 0 0 0 0 35 94 1 0 0 0 0 35 95 1 0 0 0 0 36 96 1 0 0 0 0 36 97 1 0 0 0 0 37 98 1 6 0 0 0 38 99 1 0 0 0 0 38100 1 0 0 0 0 38101 1 0 0 0 0 39102 1 0 0 0 0 39103 1 0 0 0 0 39104 1 0 0 0 0 M END > <DATABASE_ID> NP0022284 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[S](=O)(=O)O[H] > <INCHI_IDENTIFIER> InChI=1S/C32H65NO5S/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(34)30(27-39(36,37)38)33-32(35)26-22-18-14-10-6-8-12-16-20-24-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,33,35)(H,36,37,38)/t30-,31+/m0/s1 > <INCHI_KEY> JICKJYGLSKDGIC-IOWSJCHKSA-N > <FORMULA> C32H65NO5S > <MOLECULAR_WEIGHT> 575.93 > <EXACT_MASS> 575.458345371 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 104 > <JCHEM_AVERAGE_POLARIZABILITY> 70.77240891776401 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R)-3-hydroxy-15-methyl-2-(13-methyltetradecanamido)hexadecane-1-sulfonic acid > <ALOGPS_LOGP> 5.46 > <JCHEM_LOGP> 8.806506795248033 > <ALOGPS_LOGS> -6.92 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.151905367894177 > <JCHEM_PKA_STRONGEST_ACIDIC> -0.5179383227690382 > <JCHEM_PKA_STRONGEST_BASIC> -1.1665681782685078 > <JCHEM_POLAR_SURFACE_AREA> 103.7 > <JCHEM_REFRACTIVITY> 163.9003 > <JCHEM_ROTATABLE_BOND_COUNT> 28 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.85e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R)-3-hydroxy-15-methyl-2-(13-methyltetradecanamido)hexadecane-1-sulfonic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022284 (Sulfobacin B)RDKit 3D 104103 0 0 0 0 0 0 0 0999 V2000 12.5424 -1.0466 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8747 0.2392 0.9983 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2112 1.2893 2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3562 0.0603 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8879 -0.3973 2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3753 -0.6109 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6984 0.6991 2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 0.6187 2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -0.3637 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -0.4210 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 -1.3881 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 -1.0307 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -2.0313 -2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -2.1406 -2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -0.8929 -2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 0.1292 -2.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 -0.8054 -2.7149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 0.4061 -3.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2110 0.2685 -4.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -1.0523 -4.7944 S 0 0 1 0 0 6 0 0 0 0 0 0 -3.6491 -0.9096 -4.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -1.1029 -6.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -2.5256 -4.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 0.7778 -2.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5076 1.9309 -2.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 0.7903 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 1.1291 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 0.4786 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6898 0.3969 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 -0.2086 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4682 -0.3255 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0976 1.0227 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5552 0.8319 -1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3081 -0.0341 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2937 0.6042 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0400 -0.2032 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9686 0.5491 3.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7024 -0.2070 4.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5484 0.8563 3.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8665 -1.9256 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4124 -1.2335 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9061 -1.0665 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2514 0.6186 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4192 2.0792 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1564 1.8096 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3693 0.8921 3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1968 -0.7613 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9323 0.9997 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1330 0.3771 3.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3530 -1.3670 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1707 -0.9439 3.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0763 -1.4181 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9756 1.0206 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 1.4940 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 1.6209 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 0.2450 3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 -1.3581 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 0.0133 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 0.5703 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -0.7856 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -1.3567 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 -2.4188 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -1.0728 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -0.0212 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 -3.0363 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 -1.7010 -3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -2.4315 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -2.9719 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 -1.6526 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 1.2573 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2795 0.0205 -5.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 1.2159 -4.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 -2.7163 -5.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -0.0823 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 2.4172 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 1.4600 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -0.2219 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 2.3002 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 1.1098 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -0.6095 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 0.8954 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3514 -0.1396 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 1.4511 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -1.1674 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6414 0.5282 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4958 -0.7396 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9207 -0.9720 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6418 1.6763 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0151 1.5469 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0262 1.8468 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5571 0.4158 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3609 -0.0808 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9449 -1.0828 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8620 1.5709 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3079 0.8156 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0604 -0.4431 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5002 -1.1708 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5049 1.5354 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0705 -0.9995 4.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1033 0.5173 4.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6118 -0.6322 3.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2223 1.8727 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4214 0.8825 4.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8695 0.1187 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 1 18 24 1 0 24 25 1 0 24 26 1 0 26 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 37 39 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 6 3 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 14 68 1 0 17 69 1 0 18 70 1 6 19 71 1 0 19 72 1 0 23 73 1 0 24 74 1 1 25 75 1 0 26 76 1 0 26 77 1 0 27 78 1 0 27 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 6 38 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 39104 1 0 M END PDB for NP0022284 (Sulfobacin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 12.542 -1.047 1.362 0.00 0.00 C+0 HETATM 2 C UNK 0 11.875 0.239 0.998 0.00 0.00 C+0 HETATM 3 C UNK 0 12.211 1.289 2.022 0.00 0.00 C+0 HETATM 4 C UNK 0 10.356 0.060 0.924 0.00 0.00 C+0 HETATM 5 C UNK 0 9.888 -0.397 2.271 0.00 0.00 C+0 HETATM 6 C UNK 0 8.375 -0.611 2.335 0.00 0.00 C+0 HETATM 7 C UNK 0 7.698 0.699 2.044 0.00 0.00 C+0 HETATM 8 C UNK 0 6.208 0.619 2.101 0.00 0.00 C+0 HETATM 9 C UNK 0 5.707 -0.364 1.066 0.00 0.00 C+0 HETATM 10 C UNK 0 4.178 -0.421 1.115 0.00 0.00 C+0 HETATM 11 C UNK 0 3.648 -1.388 0.110 0.00 0.00 C+0 HETATM 12 C UNK 0 4.029 -1.031 -1.314 0.00 0.00 C+0 HETATM 13 C UNK 0 3.489 -2.031 -2.284 0.00 0.00 C+0 HETATM 14 C UNK 0 2.017 -2.141 -2.268 0.00 0.00 C+0 HETATM 15 C UNK 0 1.354 -0.893 -2.653 0.00 0.00 C+0 HETATM 16 O UNK 0 1.990 0.129 -2.942 0.00 0.00 O+0 HETATM 17 N UNK 0 -0.072 -0.805 -2.715 0.00 0.00 N+0 HETATM 18 C UNK 0 -0.739 0.406 -3.092 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.211 0.269 -4.510 0.00 0.00 C+0 HETATM 20 S UNK 0 -2.331 -1.052 -4.794 0.00 0.00 S+0 HETATM 21 O UNK 0 -3.649 -0.910 -4.128 0.00 0.00 O+0 HETATM 22 O UNK 0 -2.600 -1.103 -6.301 0.00 0.00 O+0 HETATM 23 O UNK 0 -1.625 -2.526 -4.385 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.889 0.778 -2.142 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.508 1.931 -2.543 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.385 0.790 -0.757 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.171 1.129 0.408 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.349 0.479 0.935 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.690 0.397 0.391 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.980 -0.209 -0.907 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.468 -0.326 -1.246 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.098 1.023 -1.274 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.555 0.832 -1.659 0.00 0.00 C+0 HETATM 34 C UNK 0 -9.308 -0.034 -0.687 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.294 0.604 0.659 0.00 0.00 C+0 HETATM 36 C UNK 0 -10.040 -0.203 1.700 0.00 0.00 C+0 HETATM 37 C UNK 0 -9.969 0.549 3.015 0.00 0.00 C+0 HETATM 38 C UNK 0 -10.702 -0.207 4.114 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.548 0.856 3.411 0.00 0.00 C+0 HETATM 40 H UNK 0 11.867 -1.926 1.254 0.00 0.00 H+0 HETATM 41 H UNK 0 13.412 -1.234 0.683 0.00 0.00 H+0 HETATM 42 H UNK 0 12.906 -1.067 2.408 0.00 0.00 H+0 HETATM 43 H UNK 0 12.251 0.619 0.019 0.00 0.00 H+0 HETATM 44 H UNK 0 11.419 2.079 1.985 0.00 0.00 H+0 HETATM 45 H UNK 0 13.156 1.810 1.728 0.00 0.00 H+0 HETATM 46 H UNK 0 12.369 0.892 3.035 0.00 0.00 H+0 HETATM 47 H UNK 0 10.197 -0.761 0.173 0.00 0.00 H+0 HETATM 48 H UNK 0 9.932 1.000 0.568 0.00 0.00 H+0 HETATM 49 H UNK 0 10.133 0.377 3.018 0.00 0.00 H+0 HETATM 50 H UNK 0 10.353 -1.367 2.493 0.00 0.00 H+0 HETATM 51 H UNK 0 8.171 -0.944 3.373 0.00 0.00 H+0 HETATM 52 H UNK 0 8.076 -1.418 1.638 0.00 0.00 H+0 HETATM 53 H UNK 0 7.976 1.021 1.008 0.00 0.00 H+0 HETATM 54 H UNK 0 8.030 1.494 2.772 0.00 0.00 H+0 HETATM 55 H UNK 0 5.753 1.621 1.926 0.00 0.00 H+0 HETATM 56 H UNK 0 5.874 0.245 3.110 0.00 0.00 H+0 HETATM 57 H UNK 0 6.130 -1.358 1.277 0.00 0.00 H+0 HETATM 58 H UNK 0 6.079 0.013 0.088 0.00 0.00 H+0 HETATM 59 H UNK 0 3.735 0.570 0.995 0.00 0.00 H+0 HETATM 60 H UNK 0 3.913 -0.786 2.136 0.00 0.00 H+0 HETATM 61 H UNK 0 2.526 -1.357 0.212 0.00 0.00 H+0 HETATM 62 H UNK 0 4.004 -2.419 0.342 0.00 0.00 H+0 HETATM 63 H UNK 0 5.159 -1.073 -1.326 0.00 0.00 H+0 HETATM 64 H UNK 0 3.743 -0.021 -1.587 0.00 0.00 H+0 HETATM 65 H UNK 0 3.964 -3.036 -2.098 0.00 0.00 H+0 HETATM 66 H UNK 0 3.814 -1.701 -3.307 0.00 0.00 H+0 HETATM 67 H UNK 0 1.672 -2.432 -1.237 0.00 0.00 H+0 HETATM 68 H UNK 0 1.709 -2.972 -2.973 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.633 -1.653 -2.474 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.020 1.257 -3.085 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.280 0.021 -5.104 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.567 1.216 -4.947 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.929 -2.716 -5.086 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.580 -0.082 -2.267 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.979 2.417 -1.848 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.436 1.460 -0.767 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.867 -0.222 -0.530 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.343 2.300 0.436 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.404 1.110 1.305 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.002 -0.610 1.231 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.505 0.895 2.028 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.351 -0.140 1.168 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.167 1.451 0.429 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.505 -1.167 -1.098 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.641 0.528 -1.705 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.496 -0.740 -2.279 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.921 -0.972 -0.487 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.642 1.676 -2.031 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.015 1.547 -0.307 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.026 1.847 -1.637 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.557 0.416 -2.689 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.361 -0.081 -1.058 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.945 -1.083 -0.684 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.862 1.571 0.575 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.308 0.816 1.066 0.00 0.00 H+0 HETATM 96 H UNK 0 -11.060 -0.443 1.405 0.00 0.00 H+0 HETATM 97 H UNK 0 -9.500 -1.171 1.851 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.505 1.535 2.938 0.00 0.00 H+0 HETATM 99 H UNK 0 -10.070 -1.000 4.566 0.00 0.00 H+0 HETATM 100 H UNK 0 -11.103 0.517 4.875 0.00 0.00 H+0 HETATM 101 H UNK 0 -11.612 -0.632 3.612 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.222 1.873 3.055 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.421 0.883 4.517 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.870 0.119 2.932 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 4 43 CONECT 3 2 44 45 46 CONECT 4 2 5 47 48 CONECT 5 4 6 49 50 CONECT 6 5 7 51 52 CONECT 7 6 8 53 54 CONECT 8 7 9 55 56 CONECT 9 8 10 57 58 CONECT 10 9 11 59 60 CONECT 11 10 12 61 62 CONECT 12 11 13 63 64 CONECT 13 12 14 65 66 CONECT 14 13 15 67 68 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 69 CONECT 18 17 19 24 70 CONECT 19 18 20 71 72 CONECT 20 19 21 22 23 CONECT 21 20 CONECT 22 20 CONECT 23 20 73 CONECT 24 18 25 26 74 CONECT 25 24 75 CONECT 26 24 27 76 77 CONECT 27 26 28 78 79 CONECT 28 27 29 80 81 CONECT 29 28 30 82 83 CONECT 30 29 31 84 85 CONECT 31 30 32 86 87 CONECT 32 31 33 88 89 CONECT 33 32 34 90 91 CONECT 34 33 35 92 93 CONECT 35 34 36 94 95 CONECT 36 35 37 96 97 CONECT 37 36 38 39 98 CONECT 38 37 99 100 101 CONECT 39 37 102 103 104 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 2 CONECT 44 3 CONECT 45 3 CONECT 46 3 CONECT 47 4 CONECT 48 4 CONECT 49 5 CONECT 50 5 CONECT 51 6 CONECT 52 6 CONECT 53 7 CONECT 54 7 CONECT 55 8 CONECT 56 8 CONECT 57 9 CONECT 58 9 CONECT 59 10 CONECT 60 10 CONECT 61 11 CONECT 62 11 CONECT 63 12 CONECT 64 12 CONECT 65 13 CONECT 66 13 CONECT 67 14 CONECT 68 14 CONECT 69 17 CONECT 70 18 CONECT 71 19 CONECT 72 19 CONECT 73 23 CONECT 74 24 CONECT 75 25 CONECT 76 26 CONECT 77 26 CONECT 78 27 CONECT 79 27 CONECT 80 28 CONECT 81 28 CONECT 82 29 CONECT 83 29 CONECT 84 30 CONECT 85 30 CONECT 86 31 CONECT 87 31 CONECT 88 32 CONECT 89 32 CONECT 90 33 CONECT 91 33 CONECT 92 34 CONECT 93 34 CONECT 94 35 CONECT 95 35 CONECT 96 36 CONECT 97 36 CONECT 98 37 CONECT 99 38 CONECT 100 38 CONECT 101 38 CONECT 102 39 CONECT 103 39 CONECT 104 39 MASTER 0 0 0 0 0 0 0 0 104 0 206 0 END SMILES for NP0022284 (Sulfobacin B)[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[S](=O)(=O)O[H] INCHI for NP0022284 (Sulfobacin B)InChI=1S/C32H65NO5S/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(34)30(27-39(36,37)38)33-32(35)26-22-18-14-10-6-8-12-16-20-24-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,33,35)(H,36,37,38)/t30-,31+/m0/s1 3D Structure for NP0022284 (Sulfobacin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H65NO5S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 575.9300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 575.45835 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R)-3-hydroxy-15-methyl-2-(13-methyltetradecanamido)hexadecane-1-sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R)-3-hydroxy-15-methyl-2-(13-methyltetradecanamido)hexadecane-1-sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CCCCCCCCCCC[C@@H](O)[C@H](CS(O)(=O)=O)NC(=O)CCCCCCCCCCCC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H65NO5S/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(34)30(27-39(36,37)38)33-32(35)26-22-18-14-10-6-8-12-16-20-24-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,33,35)(H,36,37,38)/t30-,31+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JICKJYGLSKDGIC-IOWSJCHKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA009842 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8183902 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10008322 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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