Structure Database (LMSD)

Common Name
Cimifoetidanoside G
Systematic Name
12β-acetoxy-16β,23-epoxy-24R,25-dihydroxy-9,19-cyclolanost-22-en-3-O-β-d-xylopyranoside
Synonyms
LM ID
LMST01100021
Formula
C37H58O10
Exact Mass
Calculate m/z
662.403
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cycloartanols and derivatives [ST0110]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Actaea cimicifuga (#64032)
Magnoliopsida (#3398)
Cycloartane triterpenoids and their glycosides from the rhizomes of Cimicifuga foetida.,
J Nat Prod, 2014
Pubmed ID: 25136911

String Representations

InChiKey (Click to copy)
KTGOQQJJZLHPBH-OJRHPUNYSA-N
InChi (Click to copy)
InChI=1S/C37H58O10/c1-18-13-21(30(42)33(5,6)43)46-22-14-34(7)24-10-9-23-32(3,4)25(47-31-29(41)28(40)20(39)16-44-31)11-12-36(23)17-37(24,36)15-26(45-19(2)38)35(34,8)27(18)22/h13,18,20,22-31,39-43H,9-12,14-17H2,1-8H3/t18-,20-,22+,23+,24+,25+,26-,27+,28+,29-,30+,31+,34+,35-,36-,37+/m1/s1
SMILES (Click to copy)
C1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)C(C)(C)[C@]2([H])CC[C@@]3([H])[C@]4(C)C[C@@H]5OC([C@H](O)C(O)(C)C)=C[C@@H](C)[C@]5([H])[C@@]4(C)[C@H](OC(=O)C)C[C@@]43C[C@]124

Other Databases

PubChem CID
171119598

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 7
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 644.76
Topological Polar Surface Area 159.28
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 6.31
Molar Refractivity 175.36

Admin

Created at
11th Sep 2020
Updated at
11th Sep 2020