Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48739
Common Name:	4',4''-Dihydroxyanigorootin
Systematic Name:	1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1^{10,14}.0^{3,12}.0^{6,11}.0^{13,26}.0^{16,25}.0^{19,24}]octacosa-3,5,7,9,11,16(25),17,19,21,23-decaene-27,28-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	606.1315 (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:	C38H22O8
InChIKey:	MQHLUOTXEDJGPU-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Isoflavonoids
ClassyFire subclass:	Isoflavans
ClassyFire direct parent:	Isoflavanols
SMILES:	c1cc(ccc1c1ccc2ccc3c4c2c1C(=O)C1(C4C2c4c(ccc5ccc(c6ccc(cc6)O)c(c45)C(=O)C2(O)O3)O1)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	22297174
HMDB ID:	HMDB0039973
Chemspider ID:	20056932
Plant Metabolite Hub(Pmhub):	MS000105487

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.