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
C18H24O3
Abbrev
ST 18:3;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

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
HMDB0000347
CHEBI ID
87620
LIPIDBANK ID
SST0062
PubChem CID
68929
SwissLipids ID
SLM:000501377
Cayman ID
33455

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