Structure Database (LMSD)

H O H O
Common Name
O-octadecanoylisomultiflorenol
Systematic Name
8-isomultifloren-3β-yloctadecanoate
Synonyms
LM ID
LMPR0106160005
Formula
C48H84O2
Exact Mass
Calculate m/z
692.64713
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]
C30 isoprenoids (triterpenes) [PR0106]
Taraxerane, multiflorane, glutinane and friedelane triterpenoids [PR010616]

String Representations

InChiKey (Click to copy)
GYXYCUBQFFMDPQ-NPLCQSHISA-N
InChi (Click to copy)
InChI=1S/C48H84O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-29-30-46(7)37-28-31-48(9)40-36-43(2,3)32-33-45(40,6)34-35-47(48,8)38(37)26-27-39(46)44(41,4)5/h39-41H,10-36H2,1-9H3/t39-,40+,41-,45+,46+,47+,48-/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3CC[C@@]4(C)[C@]5([H])CC(C)(C)CC[C@]5(C)CC[C@]4(C)C=3CC[C@@]2([H])C(C)(C)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Astropanax barteri (#2043141)
Magnoliopsida (#3398)
Two new triterpenoid fatty acid esters from Schefflera barteri Harms (Araliaceae),
Nat Prod Res., 2020
Pubmed ID: 33203260

Other Databases

PubChem CID
171120902

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 789.46
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.41
Molar Refractivity 214.72

Admin

Created at
18th Nov 2020
Updated at
18th Nov 2020