Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	106806
Common Name:	Bionectin A
Systematic Name:	(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	450.0820 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C22H18N4O3S2
InChIKey:	SOXYUWXVVDZFTE-XUJOWKJQSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles
ClassyFire subclass:	Pyrroloindoles
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CN1[C@@H]2C(=O)N3[C@@H]4[C@](c5ccccc5N4)(c4c[nH]c5ccccc45)[C@@H]([C@@]3(C1=O)SS2)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16099560
Natural Products Atlas ID:	NPA012456
NP-MRD ID(NMR):	NP0006729

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.