Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56071
Common Name:	Ro 31-8220
Systematic Name:	3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioate
Synonyms:	3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl imidothiocarbamate; Ro 31 8220 [PubChem Synonyms]
Exact Mass:	457.1572 (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:	C25H23N5O2S
InChIKey:	DSXXEELGXBCYNQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles and derivatives
ClassyFire subclass:	N-alkylindoles
ClassyFire direct parent:	N-alkylindoles
SMILES:	Cn1cc(c2ccccc12)C1=C(c2cn(CCCSC(=N)N)c3ccccc23)C(=O)NC1=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5083
CHEBI ID:	38912
HMDB ID:	HMDB0257262
EPA CompTox DB:	DTXCID0077227
Plant Metabolite Hub(Pmhub):	MS000239031

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.