Structure Database (LMSD)

OH HO O
Common Name
(+)-Desoxyscalarin
Systematic Name
(+)-24,25-epoxy-16-scalaren-12α,25α-diol
Synonyms
LM ID
LMPR0105060002
Formula
C25H40O3
Exact Mass
Calculate m/z
388.297745
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C25 isoprenoids (sesterterpenes) [PR0105]
Scalarane sesterterpenoids [PR010506]

String Representations

InChiKey (Click to copy)
TVZPMYDGQOHLDW-VMCJJPMPSA-N
InChi (Click to copy)
InChI=1S/C25H40O3/c1-22(2)10-6-11-23(3)16(22)9-12-24(4)17-8-7-15-14-28-21(27)20(15)25(17,5)19(26)13-18(23)24/h7,16-21,26-27H,6,8-14H2,1-5H3/t16?,17?,18?,19-,20+,21+,23-,24-,25+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3C[C@H](O)[C@]4(C)[C@H]5[C@H](O)OCC5=CCC4[C@]3(C)CCC2C(C)(C)C1

References

Other Databases

CHEBI ID
137131
PubChem CID
42608280

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 402.99
Topological Polar Surface Area 51.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.77
Molar Refractivity 111.94

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Created at
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Updated at
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