Structure Database (LMSD)

Common Name
3S-squalene-2,3-epoxide
Systematic Name
2,3S-epoxy-2,6,10,15,19,23-hexamethyltetracosa-6E,10E,14E,18E,22-pentaene
Synonyms
  • (S)-2,3-epoxysqualene
LM ID
LMPR0106010010
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Acyclic triterpenoids [PR010601]

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
QYIMSPSDBYKPPY-RSKUXYSASA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1
SMILES (Click to copy)
C(/C)(\CC/C=C(\C)/CC[C@]1([H])O[C@@]1(C)C)=C/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C

Other Databases

KEGG ID
C01054
HMDB ID
HMDB0059621
CHEBI ID
15441
PubChem CID
5459811
SwissLipids ID
SLM:000000310
PDB ID
2TX
GuidePharm ID
6551

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 269.68
Topological Polar Surface Area 107.97
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.29
Molar Refractivity 71.49

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Updated at
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