Structure Database (LMSD)

Common Name
3-palmitoyl-taraxast-20-ene-3beta,16beta,22alpha-triol
Systematic Name
Synonyms
LM ID
LMPR0106180030
Formula
C46H80O4
Exact Mass
Calculate m/z
696.60566
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]
Taraxastane, ursane and bauerane triterpenoids [PR010618]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Chrysanthemum x morifolium (#41568)
Magnoliopsida (#3398)
Triterpenoids.,
Nat Prod Rep, 2000
Pubmed ID: 11072894

String Representations

InChiKey (Click to copy)
QPYYOHCAQKRDEU-BCUPILIBSA-N
InChi (Click to copy)
InChI=1S/C46H80O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(49)50-39-27-28-43(6)35(42(39,4)5)26-29-44(7)36(43)25-24-34-41-33(3)32(2)30-37(47)46(41,9)38(48)31-45(34,44)8/h30,33-39,41,47-48H,10-29,31H2,1-9H3/t33-,34-,35?,36?,37+,38+,39+,41-,43+,44-,45-,46-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)C3CC[C@]4([H])[C@@]5([H])[C@H](C)C(C)=C[C@H](O)[C@]5(C)[C@@H](O)C[C@@]4(C)[C@]3(C)CCC2C(C)(C)[C@H]1OC(CCCCCCCCCCCCCCC)=O

Other Databases

PubChem CID
171119050

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 772.44
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 12.86
Molar Refractivity 209.15

Admin

Created at
23rd Jul 2021
Updated at
23rd Jul 2021