Structure Database (LMSD)

H H HO H H H
Common Name
Spinasterol
Systematic Name
Poriferasta-7,22E-dien-3β-ol
Synonyms
  • 24S-ethyl-5alpha-cholesta-7,22E-dien-3beta-ol
LM ID
LMST01040140
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Sum Composition
ST 29:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
JZVFJDZBLUFKCA-INYURWPISA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](CC)C(C)C)CC[C@@]4([H])C3=CC[C@@]2([H])C[C@@H](O)C1

References

Other Databases

CHEBI ID
173022
LIPIDBANK ID
SST9101
PubChem CID
5283663

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 464.33
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.09
Molar Refractivity 128.63

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Created at
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Updated at
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