Structure Database (LMSD)

Common Name
Tetrahydroaldosterone-3-glucuronide
Systematic Name
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadecan-11-yl]oxy}oxane-2-carboxylic acid
Synonyms
LM ID
LMST05010067
Status
Active
Exact Mass
Calculate m/z
540.257065
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
CGIURIOFMWUPSV-QXFYTWHUSA-N
InChi (Click to copy)
InChI=1S/C27H40O11/c1-26-7-6-12(36-24-21(32)19(30)20(31)22(38-24)23(33)34)8-11(26)2-3-13-14-4-5-15(16(29)10-28)27(14)9-17(18(13)26)37-25(27)35/h11-15,17-22,24-25,28,30-32,35H,2-10H2,1H3,(H,33,34)/t11-,12-,13+,14+,15-,17+,18-,19+,20+,21-,22+,24-,25?,26+,27-/m1/s1
SMILES (Click to copy)
O1C(O)[C@@]23[C@@H](C(CO)=O)CC[C@@]2([H])[C@]2([H])CC[C@]4([H])C[C@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)O)CC[C@]4(C)[C@@]2([H])[C@]1([H])C3

References

Reference
Isolation of tetrahydroaldosterone 3beta-glucosiduronic acid from urine.
J Steroid Biochem, 1976
DOI: 10.1016/0022-4731(76)90062-5
PMID: 185464

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Isolation of tetrahydroaldosterone 3beta-glucosiduronic acid from urine.,
J Steroid Biochem, 1976
Pubmed ID: 185464

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 6
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 492.91
Topological Polar Surface Area 187.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.37
Molar Refractivity 131.67

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Created at
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Updated at
9th Mar 2021