Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69857
Common Name:	7-Deoxypancratistatin
Systematic Name:	(1R,2S,3S,4S,4aR,11bR)-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Synonyms:	AC1L9F3U; CHEMBL98481; C12255 [PubChem Synonyms]
Exact Mass:	309.0849 (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:	C14H15NO7
InChIKey:	GVGWJJOWWDRYOF-BDNLEHRDSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Amaryllidaceae alkaloids
ClassyFire subclass:	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids
ClassyFire direct parent:	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids
SMILES:	c1c2c(cc3c1OCO3)C(=O)NC1[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701486
KEGG ID:	C12255
Plant Metabolite Hub(Pmhub):	MS000022967

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.