Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	117346
Common Name:	Sch-47555
Systematic Name:	(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Synonyms:	[PubChem Synonyms]
Exact Mass:	694.2625 (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:	C37H42O13
InChIKey:	MCDSLJCOWVFKEL-YBKKMURLSA-N
ClassyFire superclass:	Polyketides
ClassyFire class:	Angucyclines
ClassyFire subclass:	Angucyclines
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC1C(CCC(O1)OC1CCC(c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(C(=O)C[C@@](C)(C[C@]3(C=C2)O)OC2C=CC(=O)C(C)O2)O)OC1C)O
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	122719
Natural Products Atlas ID:	NPA001895
NP-MRD ID(NMR):	NP0022999

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.