Structure database (LMSD)

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LM IDLMST05020007
Common Name2-Methoxyestradiol-17β 3-sulfate
Systematic Name2-Methoxy-estra-1,3,5(10)-triene-3,17β-diol 3-sulfate
Synonyms-
Exact Mass
382.1450 (neutral)    Calculate m/z:
FormulaC19H26O6S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
AbbrevST 19:3;O3;S
PubChem CID441486
KEGG IDC08359
CHEBI ID1188
InChIKeyHKVMUVAMCRTTDB-SSTWWWIQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/t12-,13+,15-,18-,19-/m0/s1
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SMILES
[C@@]12([H])CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3C=C(C(OS(=O)(=O)O)=CC=3CC[C@@]21[H])OC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
340.25Topological Polar
Surface Area
93.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP4.63Molar
Refractivity
96.21