Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70660
Common Name:	12alpha-Hydroxyamoorstatin
Systematic Name:	(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide;sulfuric acid
Synonyms:	C08767 [PubChem Synonyms]
Exact Mass:	532.2309 (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:	C28H36O10
InChIKey:	PUNWVWPDKCBXSA-RMOQNIQOSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(=O)O[C@@H]1C[C@@H]([C@@]23COC([C@]1(C)[C@@H]2C[C@H]([C@]1(C)[C@@H]3C(=O)[C@@H]([C@@]2(C)[C@@H](C[C@@H]3[C@]12O3)c1ccoc1)O)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5462416
KEGG ID:	C08767
Plant Metabolite Hub(Pmhub):	MS000020174

Calculated physicochemical properties (?):

Heavy Atoms:	38
Rings:	7
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	472.88 Å3 molecule-1
Toplogical Polar Sufrace Area:	161.26 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	10
logP:	3.18
Molar Refractivity:	131.25
Fraction sp3 Carbons:	0.79
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