Structure Database (LMSD)

Common Name
toxisterol3 E1
Systematic Name
(3S,6R,9R)-9(10-6)abeo-5(10),7-cholestadien-3-ol
Synonyms
LM ID
LMST03020227
Formula
C27H44O
Exact Mass
Calculate m/z
384.339215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
XXELXWZVVFMNHA-CDEMVWFCSA-N
InChi (Click to copy)
InChI=1S/C27H44O/c1-17(2)7-6-8-19(4)25-11-12-26-24-16-23(21(24)13-14-27(25,26)5)22-15-20(28)10-9-18(22)3/h16-17,19-21,23,25-26,28H,6-15H2,1-5H3/t19-,20+,21-,23-,25-,26+,27-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)CC([C@]2([H])C=C3[C@]4([H])CC[C@@]([C@@](C)([H])CCCC(C)C)([H])[C@@]4(C)CC[C@@]32[H])=C(C)CC1

Other Databases

CHEBI ID
173064
LIPIDBANK ID
VVD0254
PubChem CID
9547428

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 429.73
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.60
Molar Refractivity 119.54

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Created at
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Updated at
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