Structure Database (LMSD)

Systematic Name
estra-1,3.5(10)-triene-3,16β,17β-triol
Synonyms
LM ID
LMST02010006
Status
Active
Exact Mass
Calculate m/z
288.172545
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
PROQIPRRNZUXQM-ZMSHIADSSA-N
InChi (Click to copy)
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1
SMILES (Click to copy)
C1C2[C@@]3([H])CC[C@]4(C)[C@@H](O)[C@@H](O)C[C@@]4([H])[C@]3([H])CCC=2C=C(O)C=1

References

Other Databases

HMDB ID
CHEBI ID
LIPIDBANK ID
SST0062
PubChem CID
SwissLipids ID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 278.07
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 3.15
Molar Refractivity 81.14

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Created at
-
Updated at
9th Jun 2022