Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43621
Common Name:	Thiotepa
Systematic Name:	tris(aziridin-1-yl)-$l^{5}-phosphanethione
RefMet Name:	Thiotepa
Synonyms:	[PubChem Synonyms]
Exact Mass:	189.0490 (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:	C6H12N3PS
InChIKey:	FOCVUCIESVLUNU-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic thiophosphoric acids and derivatives
ClassyFire subclass:	Organic thiophosphoric acids and derivatives
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C1CN1P(=S)(N1CC1)N1CC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5453
CHEBI ID:	9570
HMDB ID:	HMDB0015576
KEGG ID:	C07641
Chemspider ID:	5254
EPA CompTox DB:	DTXCID201339
Plant Metabolite Hub(Pmhub):	MS000019622

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	146.62 Å3 molecule-1
Toplogical Polar Sufrace Area:	9.03 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	2.52
Molar Refractivity:	52.17
Fraction sp3 Carbons:	1.00
sp3 Carbons:	6

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.