Structure Database (LMSD)
Common Name
Mantuoluoside B
Systematic Name
1α,3β,7α,22R,26-tetrahydroxy- ergost-5,24E-diene 27-O-β-D-glucopyranoside
Synonyms
- (20S,22R,24E)-1alpha,3beta,7alpha,22alpha-tetrahydroxyergost-5,24-diene 27-O-beta-D-glucopyranoside
LM ID
LMST01031286
Formula
Exact Mass
Calculate m/z
624.38735
Sum Composition
Status
Active
3D model of Mantuoluoside B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KFICIXASEPLTQQ-FUFDAYHNSA-N
InChi (Click to copy)
InChI=1S/C34H56O10/c1-16(17(2)15-43-32-31(42)30(41)29(40)26(14-35)44-32)10-24(37)18(3)21-6-7-22-28-23(8-9-33(21,22)4)34(5)19(12-25(28)38)11-20(36)13-27(34)39/h12,18,20-32,35-42H,6-11,13-15H2,1-5H3/b17-16+/t18-,20+,21+,22-,23-,24+,25+,26+,27-,28-,29+,30-,31+,32+,33+,34-/m0/s1
SMILES (Click to copy)
[C@@H]1(O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@H](C)[C@H](O)C/C(/C)=C(\C)/CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CC[C@@]4([H])[C@]3([H])[C@H](O)C=C2C[C@@H](O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
Rotatable Bonds
8
Van der Waals Molecular Volume
617.58
Topological Polar Surface Area
182.37
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
10
logP
4.55
Molar Refractivity
167.45
Admin
Created at
17th Nov 2022
Updated at
17th Nov 2022