Structure Database (LMSD)

Common Name
Hyrtial
Systematic Name
12β-hydroxy-25-nor-16-scalaren-24-al
Synonyms
LM ID
LMPR0105060003
Formula
C24H38O2
Exact Mass
Calculate m/z
358.28718
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hyrtios erectus (#279628)
Demospongiae (#6042)
A non-peroxide norsesterterpene from a marine sponge Hyrtios erecta.,
Experientia, 1985
Pubmed ID: 3838939

String Representations

InChiKey (Click to copy)
YJHVGMSCPWBUDS-KMZUCNCQSA-N
InChi (Click to copy)
InChI=1S/C24H38O2/c1-21(2)10-6-11-22(3)17(21)9-12-23(4)18-8-7-16(15-25)14-24(18,5)20(26)13-19(22)23/h7,15,17-20,26H,6,8-14H2,1-5H3/t17?,18?,19?,20-,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)C3C[C@@H](O)[C@]4(C)CC(C=O)=CCC4[C@]3(C)CCC2C(C)(C)C1

Other Databases

PubChem CID
42608281

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 386.62
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.83
Molar Refractivity 106.17

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Created at
-
Updated at
22nd Mar 2024