Dataset

Surfactin C

This MassBank record with Accession MSBNK-AAFC-AC000724 contains the MS2 mass spectrum of Surfactin C with the InChIkey NJGWOFRZMQRKHT-WGVNQGGSSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
SMILES CC(C)CCCCCCCCC[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 NJGWOFRZMQRKHT-WGVNQGGSSA-N
Molecular Formula C53H93N7O13
Exact Mass 1035.683 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000724
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:57.436335
MetadataModified 2024-01-11T09:22:57.612026
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
50378583 BindingDB
J3.394.086F Nikkaji
MTBLC71978 Metabolights
DTXSID20893274 EPA CompTox Dashboard
24730-31-2 ACToR
PD151090 ProbesDrugs
60074818 NMRShiftDB
71978 ChEBI
443592 PubChem
SCHEMBL1434743 SureChEMBL
CHEMBL508272 ChEMBL
C12043 KEGG Ligand
The data in this table is sourced from UniChem at EBI.