Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35475
Common Name:	3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al
Systematic Name:	3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al
RefMet Name:	3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al
Synonyms:	3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al [PubChem Synonyms]
Exact Mass:	364.2250 (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:	C21H32O5
InChIKey:	YWTDWORQGPLRLL-CVPRMUEYSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SMILES:	C[C@]12CC[C@H](C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO)C3(C[C@@H]([C@H]21)O)C=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44263346
LIPID MAPS ID:	LMST02030197
CHEBI ID:	171956
HMDB ID:	HMDB0006753
KEGG ID:	C05474
Plant Metabolite Hub(Pmhub):	MS000018733

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	361.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.83 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	2.57
Molar Refractivity:	96.61
Fraction sp3 Carbons:	0.90
sp3 Carbons:	19

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