Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28505
Common Name:	Terpentecin
Systematic Name:	[(2S)-2-{(1R)-1-hydroxy-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl](oxo)acetaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	364.1886 (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:	C20H28O6
InChIKey:	ISTOHHFNKVUOKP-BRUMOIPRSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Colensane and clerodane diterpenoids [LMPR010404]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC1=CCC[C@H]2[C@](C)(C[C@H]([C@@]3(CO3)C(=O)C=O)O)[C@H](C)[C@H](C(=O)[C@]12C)O
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.