Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44546
Common Name:	Acetylpterosin C
Systematic Name:	2-(1-hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	276.1362 (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:	C16H20O4
InChIKey:	KBPAOKSMUDDOIN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Indanes
ClassyFire subclass:	Indanones
ClassyFire direct parent:	Indanones
SMILES:	Cc1cc2c(c(C)c1CCOC(=O)C)C(=O)C(C)C2O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5316039
HMDB ID:	HMDB0030764
Chemspider ID:	4475195
Plant Metabolite Hub(Pmhub):	MS000139145

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.