Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	96638
Common Name:	L-rhodinose-L-rhodinose-2-deoxy-L-fucose-10-decarbomethoxy-epsilon-rhodomycinone
Systematic Name:	(7S,9S)-9-ethyl-4,6,9,11-tetrahydroxy-7-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	728.3044 (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:	C38H48O14
InChIKey:	JJAQRKNMYZIVJG-UUZPQXLNSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Anthracyclines
ClassyFire subclass:	Anthracyclines
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC[C@@]1(Cc2c([C@H](C1)O[C@H]1C[C@@H]([C@@H]([C@H](C)O1)O[C@H]1CC[C@@H]([C@H](C)O1)O[C@H]1CC[C@@H]([C@H](C)O1)O)O)c(c1c(C(=O)c3cccc(c3C1=O)O)c2O)O)O
Studies:	-

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External database links:

PubChem CID:	139589979
Natural Products Atlas ID:	NPA022641
NP-MRD ID(NMR):	NP0018090

Calculated physicochemical properties (?):

Heavy Atoms:	52
Rings:	7
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	659.58 Å3 molecule-1
Toplogical Polar Sufrace Area:	217.11 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	14
logP:	6.55
Molar Refractivity:	185.61
Fraction sp3 Carbons:	0.63
sp3 Carbons:	24

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.