Structure Database (LMSD)

Common Name
Spongipregnoloside D
Systematic Name
3-O-(Rhaa1-4(Rhaa1-2)Glcb)-3β-hydroxy-16β-methoxy-pregn-5-en-20-one
Synonyms
LM ID
LMST02030220
Formula
C40H64O16
Exact Mass
Calculate m/z
800.41944
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dioscorea spongiosa (#394307)
Magnoliopsida (#3398)
The Dioscorea genus: a review of bioactive steroid saponins,
J Nat Med, 2007

String Representations

InChiKey (Click to copy)
OVNISBFHKJPJTA-BXPTVIORSA-N
InChi (Click to copy)
InChI=1S/C40H64O16/c1-16(42)26-24(50-6)14-23-21-8-7-19-13-20(9-11-39(19,4)22(21)10-12-40(23,26)5)53-38-35(56-37-32(48)30(46)28(44)18(3)52-37)33(49)34(25(15-41)54-38)55-36-31(47)29(45)27(43)17(2)51-36/h7,17-18,20-38,41,43-49H,8-15H2,1-6H3/t17-,18-,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34+,35+,36-,37-,38+,39-,40-/m0/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)C)[C@@H](OC)C[C@@]21[H])[H]

Other Databases

PubChem CID
52931513

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 7
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 749.40
Topological Polar Surface Area 249.73
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 4.82
Molar Refractivity 202.33

Admin

Created at
-
Updated at
13th Sep 2021