Structure database (LMSD)

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LM IDLMST05010035
Common Name17-β-estradiol 3-sulfate-17-(β-D-glucuronide)
Systematic Name-
Synonyms-
Exact Mass
528.1665 (neutral)    Calculate m/z:
FormulaC24H32O11S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID5281895
HMDB IDHMDB0010358
InChIKeyVRMSCBRLZUCJBX-QXYWQCSFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(
24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2
,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s
1
SMILES[C@]12(CCC3C=C(OS(O)(=O)=O)C=CC=3[C@@]1([H])CC[C@]1(C)[C@@H](O[C@H]3[C@H](O)[C@@
H](O)[C@H](O)[C@@H](C(=O)O)O3)CC[C@@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings5Aromatic Rings1Rotatable Bonds5
 van der Waals
Molecular Volume
455.70Topological Polar
Surface Area
182.12Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
11
 logP3.97Molar
Refractivity
125.40