LIPID MAPS

Structure Database (LMSD)

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Common Name

6beta-Hydroxyestradiol-17beta

Systematic Name

estra-1,3,5(10)-triene-3,6β,17β-triol

Synonyms

LM ID

LMST02010031

Formula

C₁₈H₂₄O₃

Exact Mass

Calculate m/z

288.172545

Sum Composition

ST 18:3;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QZZRQURPSRWTLG-UXCAXZQLSA-N

InChi (Click to copy)

InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1

SMILES (Click to copy)

[C@@]12([H])C[C@H](C3C=C(C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O)O)O

Other Databases

KEGG ID

C03935

CHEBI ID

16784

PubChem CID

440168

SwissLipids ID

SLM:000485706

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 3.39

Molar Refractivity 80.50

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