Structure Database (LMSD)

Common Name
Tetrahdroxysqualene
Systematic Name
2,23-bis(hydroxymethyl)-6,10,15,19-tetramethyltetracosa-2,6E,10E,14E,18E,22-hexaene-1,24-diol
Synonyms
LM ID
LMPR0106010071
Formula
C30H50O4
Exact Mass
Calculate m/z
474.37091
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhus taitensis (#384978)
Magnoliopsida (#3398)
Tetrahdroxysqualene from Rhus taitensis shows antimycobacterial activity against Mycobacterium tuberculosis.,
J Nat Prod, 2008
Pubmed ID: 18710283

String Representations

InChiKey (Click to copy)
YMMHDITUHQNNKU-DKTKHUEWSA-N
InChi (Click to copy)
InChI=1S/C30H50O4/c1-25(13-7-15-27(3)17-9-19-29(21-31)22-32)11-5-6-12-26(2)14-8-16-28(4)18-10-20-30(23-33)24-34/h11-12,15-16,19-20,31-34H,5-10,13-14,17-18,21-24H2,1-4H3/b25-11+,26-12+,27-15+,28-16+
SMILES (Click to copy)
C(=C/CC/C(/C)=C/CC/C(/C)=C/CC/C=C(/CC/C=C(\C)/CC/C=C(\CO)/CO)\C)(/CO)\CO

Other Databases

CHEBI ID
66216
PubChem CID
25058109

Calculated Physicochemical Properties

Heavy Atoms 34
Rings
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 546.88
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 7.63
Molar Refractivity 147.67

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Created at
5th Jan 2024
Updated at
5th Jan 2024