Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36828
Common Name:	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
Systematic Name:	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
RefMet Name:	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
Synonyms:	(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-al; 3,7,12-trihydroxycholestan-26-al; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al [PubChem Synonyms]
Exact Mass:	434.3396 (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:	C27H46O4
InChIKey:	USFJGINJGUIFSY-XZULNKEGSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Bile acids and derivatives [ST04]
LIPID MAPS subclass:	C27 bile acids, alcohols, and derivatives [ST0403]
SMILES:	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O)C=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	439479
LIPID MAPS ID:	LMST04030164
CHEBI ID:	16466
HMDB ID:	HMDB0003533
KEGG ID:	C01301
Chemspider ID:	388578
MetaCyc ID:	3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX
Plant Metabolite Hub(Pmhub):	MS000017203

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.