Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21375
Common Name:	Dihydromethylsterigmatocystin
Systematic Name:	(3S,7R)-10,15-dihydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14,16,18-hexaen-13-one
RefMet Name:	Dihydromethylsterigmatocystin
Synonyms:	[PubChem Synonyms]
Exact Mass:	342.0740 (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:	C18H14O7
InChIKey:	FAYWFTGEUVDVPA-ULCDLSAGSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aflatoxins and related substances [PK10]
SMILES:	COc1c2c(=O)c3c(cccc3oc2c2[C@@H]3CCO[C@@H]3Oc2c1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280636
LIPID MAPS ID:	LMPK10000004
CHEBI ID:	4572
KEGG ID:	C03944
Plant Metabolite Hub(Pmhub):	MS000018136

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	5
Aromatic Rings:	3
Rotatable Bonds:	1
van der Waals Molecular volume:	268.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	102.50 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	7
logP:	4.06
Molar Refractivity:	88.71
Fraction sp3 Carbons:	0.28
sp3 Carbons:	5

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