Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	101037
Common Name:	Dinactin
Systematic Name:	(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-5,23-diethyl-2,11,14,20,29,32-hexamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
RefMet Name:	Dinactin
Synonyms:	[PubChem Synonyms]
Exact Mass:	764.4711 (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:	C42H68O12
InChIKey:	ZBDGIMZKOJALMU-HXUSMMTHSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Macrolides and analogues
ClassyFire subclass:	Macrolides and analogues
SMILES:	CC[C@@H]1C[C@H]2CC[C@@H]([C@H](C)C(=O)O[C@@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)O[C@H](CC)C[C@H]4CC[C@@H]([C@H](C)C(=O)O[C@@H](C)C[C@@H]5CC[C@H]([C@@H](C)C(=O)O1)O5)O4)O3)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6916048
Natural Products Atlas ID:	NPA018232
Plant Metabolite Hub(Pmhub):	MS000053047

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.