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
Main
Classification
Category
Main Class
Sub Class
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
Admin
Created at
-
Updated at
9th Jun 2022