Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68361
Common Name:	Theasapogenol B
Systematic Name:	(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
RefMet Name:	Theasapogenol B
Synonyms:	Barringtogenol C; Escinidin; Jegosapogenol; Jegosapogenol A; Saniculagenin D [PubChem Synonyms]
Exact Mass:	490.3658 (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:	C30H50O5
InChIKey:	AYDKOFQQBHRXEW-INDJYRKTSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C30 isoprenoids
SMILES:	CC1(C)C[C@@H]2C3=CCC4[C@](C)(CCC5[C@@]4(C)CC[C@@H](O)C5(C)C)[C@@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@H]1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	89508569
CHEBI ID:	2994
HMDB ID:	HMDB0034525
KEGG ID:	C08931
Plant Metabolite Hub(Pmhub):	MS000020311

Calculated physicochemical properties (?):

Heavy Atoms:	35
Rings:	5
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	507.07 Å3 molecule-1
Toplogical Polar Sufrace Area:	101.15 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	5
logP:	5.48
Molar Refractivity:	138.84
Fraction sp3 Carbons:	0.93
sp3 Carbons:	28

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