Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69799
Common Name:	Soyasaponin II
Systematic Name:	(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid
RefMet Name:	Soyasaponin II
Synonyms:	AC1L9EWW; Ambap55319-36-3; C12081 [PubChem Synonyms]
Exact Mass:	912.5083 (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:	C47H76O17
InChIKey:	IBZLICPLPYSFNZ-AQJILRHTSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C30 isoprenoids
SMILES:	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2C4CC(C)(C)C[C@H]([C@]4(C)CC[C@@]32C)O)[C@@]1(C)CO)O)O)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701472
CHEBI ID:	29679
HMDB ID:	HMDB0034650
KEGG ID:	C12081
Plant Metabolite Hub(Pmhub):	MS000010445

Calculated physicochemical properties (?):

Heavy Atoms:	64
Rings:	8
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	866.93 Å3 molecule-1
Toplogical Polar Sufrace Area:	280.96 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	17
logP:	6.50
Molar Refractivity:	233.72
Fraction sp3 Carbons:	0.94
sp3 Carbons:	44

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