Structure database (LMSD)

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LM IDLMST05020044
Common NameEtiocholanolone sulfate
Systematic Name[(2S,5R,7R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0ω{2,7}.0ω{11,
15}]heptadecan-5-yl]oxidanesulfonic acid
Synonyms-
Exact Mass
370.1814 (neutral)    Calculate m/z:
FormulaC19H30O5S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID53481659
HMDB IDHMDB0013232
InChIKeyZMITXKRGXGRMKS-ZQSLQREJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(1
5,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14?,15?,16?,18+,19+
/m1/s1
SMILESC[C@@]12C3CC[C@]4(C)C(=O)CCC4C3CC[C@]1([H])C[C@H](OS(O)(=O)=O)CC2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
347.64Topological Polar
Surface Area
80.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP5.32Molar
Refractivity
93.57