Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	168781
Common Name:	Kalihinol A
Systematic Name:	(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,5-diisocyano-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	392.2231 (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:	C22H33ClN2O2
InChIKey:	ULUHGZAAPMJKNO-JVKCDKLRSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Prenol lipids
ClassyFire subclass:	Diterpenoids
ClassyFire direct parent:	Biflorane and serrulatane diterpenoids
SMILES:	CC1(C)[C@@H](CC[C@](C)([C@H]2CC[C@@](C)([C@H]3CC[C@](C)([C@@H]([C@H]23)[N+]#[C-])O)[N+]#[C-])O1)Cl
Studies:	Available studies(via PubChem CID)

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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.