Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	136832
Common Name:	Hongdoushan A
Systematic Name:	[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	504.3087 (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:	C29H44O7
InChIKey:	HULFDGRJZFOLFD-BNKKXMPWSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Prenol lipids
ClassyFire subclass:	Diterpenoids
ClassyFire direct parent:	Taxanes and derivatives
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC[C@H](C)C(=O)O[C@H]1CC(=C2[C@H](C[C@]3(C)CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)O)C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	637453
NP-MRD ID(NMR):	NP0026093
CHEMBL ID:	CHEMBL465484
Plant Metabolite Hub(Pmhub):	MS000249972

Calculated physicochemical properties (?):

Heavy Atoms:	36
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	521.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	99.13 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	7
logP:	6.05
Molar Refractivity:	137.67
Fraction sp3 Carbons:	0.76
sp3 Carbons:	22

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.