Structure Database (LMSD)

Common Name
Alisol A
Systematic Name
11β,23S,24R,25-tetrahydroxy-dammar-13(17)-en-3-one
Synonyms
LM ID
LMPR0106040018
Formula
C30H50O5
Exact Mass
Calculate m/z
490.365825
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]
Prostostane and fusidane triterpenoids [PR010604]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Alisma plantago-aquatica subsp. orientale (#262913)
Magnoliopsida (#3398)
ew triterpenes of Alisma plantago-aquatica var. orientale.,
Tetrahedron Letts, 1968

String Representations

InChiKey (Click to copy)
HNOSJVWYGXOFRP-UNPOXIGHSA-N
InChi (Click to copy)
InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
SMILES (Click to copy)
C1C[C@@]2([C@]3([H])[C@@H](O)CC4=C([C@H](C)C[C@H](O)[C@@H](O)C(O)(C)C)CC[C@]4(C)[C@@]3(C)CC[C@@]2([H])C(C)(C)C1=O)C

Other Databases

PubChem CID
15558616

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 516.79
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.94
Molar Refractivity 139.58

Admin

Created at
29th Jul 2024
Updated at
29th Jul 2024