Structure Database (LMSD)

O H H H H H O
Common Name
3-O-beta-tridecanoyllupan-3-ol
Systematic Name
Lup-20(29)-en-3β-yl-tridecanoate
Synonyms
LM ID
LMPR0106140008
Formula
C43H74O2
Exact Mass
Calculate m/z
622.56888
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]
Lupane triterpenoids [PR010614]

String Representations

InChiKey (Click to copy)
MLCZNHGMDXJPOM-YNGGLEFCSA-N
InChi (Click to copy)
InChI=1S/C43H74O2/c1-10-11-12-13-14-15-16-17-18-19-20-37(44)45-36-25-27-41(7)34(39(36,4)5)24-28-43(9)35(41)22-21-33-38-32(31(2)3)23-26-40(38,6)29-30-42(33,43)8/h32-36,38H,2,10-30H2,1,3-9H3/t32-,33+,34-,35+,36-,38+,40+,41-,42+,43+/m0/s1
SMILES (Click to copy)
[C@@]12(C)CC[C@@]3(C)CC[C@@]([H])(C(=C)C)[C@]3([H])[C@@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H](OC(=O)CCCCCCCCCCCC)C(C)(C)[C@]3([H])CC[C@@]21C

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
171119037

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 702.96
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.17
Molar Refractivity 191.50

Admin

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