Surfactin B
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000733
Dataset description:
This MassBank record with Accession MSBNK-AAFC-AC000733 contains the MS2 mass spectrum of Surfactin B with the InChIkey DDULCZLFAKVKJB-JIXKVBNCSA-N.
Source: Surfactin B
Chemical Info
| InChI | InChI=1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1 |
|---|---|
| SMILES | CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O |
| InChI Key | DDULCZLFAKVKJB-JIXKVBNCSA-N |
| Molecular Formula | C52H91N7O13 |
| Exact Mass | 1021.667 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | January 11, 2024 |
| Metadata last updated | January 11, 2024 |
| Created | January 11, 2024 |
| Format | HTML |
| License | Attribution-ShareAlike 4.0 International (CC BY-SA 4.0) |
| Id | 5471e199-9bfc-417b-950a-b8159be34e59 |
| Package id | msbnk-aafc-ac000733 |
| Resource type | HTML |
| State | active |