| SpectraBase Compound ID | TziCqASVsC |
|---|---|
| InChI | InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36?,37?,40?,41?,42-,43+,44?,45+,46?,47?,48?,52+,53+,54?/m1/s1 |
| InChIKey | CLKOFPXJLQSYAH-GPQQOHFKSA-N |
| Mol Weight | 1422.7 g/mol |
| Molecular Formula | C66H103N17O16S |
| Exact Mass | 1421.748941 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Ejq40Dl6PIc |
|---|---|
| Name | bacitracin A |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C66H103N17O16S |
| InChI | InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36?,37?,40?,41?,42-,43+,44?,45+,46?,47?,48?,52+,53+,54?/m1/s1 |
| InChIKey | CLKOFPXJLQSYAH-GPQQOHFKSA-N |
| Molecular Weight | 1422.713 g/mol |
| SMILES | N(C(C1N=C([C@@](N)(C(CC)C)[H])SC1)=O)[C@](C(N[C@](CCC(=O)O)(C(N[C@](C(NC1CCCCNC(C(CC(=O)N)NC(C(CC(=O)O)NC([C@](Cc2[nH]cnc2)(NC(C(NC(C(NC(C(CCCN)NC1=O)=O)C(CC)C)=O)Cc1ccccc1)=O)[H])=O)=O)=O)=O)(C(CC)C)[H])=O)[H])=O)(CC(C)C)[H] |
| SPLASH | splash10-00di-0001900000-b882dfc7b4b3716c39d8 |
| Source of Spectrum | JC-538-209-5 |
| Wiley ID | 1418818 |