Structure Database (LMSD)

Common Name
Ophiopogonin D
Systematic Name
1-O-(β-D-Xylopyranosyl-1-3(α-L-Rhamnopyransyl-1-2)β-d-fucopyranosyl)-(25R)-spirost-5-en-1β,3β-diol
Synonyms
LM ID
LMST01080113
Formula
C44H70O16
Exact Mass
Calculate m/z
854.46639
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Spirostanols and derivatives [ST0108]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ophiopogon japonicus (#100506)
Magnoliopsida (#3398)
Ophiopogonin D: A new herbal agent against osteoporosis.,
Bone, 2015
Pubmed ID: 25582622

String Representations

InChiKey (Click to copy)
FHKHGNFKBPFJCB-LYLKFOBISA-N
InChi (Click to copy)
InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1
SMILES (Click to copy)
[C@H]1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@@H](O)[C@@H](C)O2)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5([H])[C@@H]([C@]6(OC[C@H](C)CC6)O[C@@]5([H])C[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1)C

Other Databases

KEGG ID
C17042
CHEBI ID
80883
PubChem CID
46173859

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 9
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 796.52
Topological Polar Surface Area 246.03
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 6.58
Molar Refractivity 218.36

Admin

Created at
21st Jun 2022
Updated at
21st Jun 2022