Structure Database (LMSD)
Common Name
beta-Chlorogenin
Systematic Name
(25R)-5α-spirostan-3β,6β-diol
Synonyms
LM ID
LMST01080018
Formula
Exact Mass
Calculate m/z
432.32396
Sum Composition
Status
Active
3D model of beta-Chlorogenin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Allium erubescens
(#2565906)
Magnoliopsida
(#3398)
Steroid saponins,
Phytochemistry, 1982
Phytochemistry, 1982
String Representations
InChiKey (Click to copy)
PZNPHSFXILSZTM-LHCNFSBLSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2([H])C[C@@H](O)C1)CC[C@@H](C)CO6)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
6
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
436.66
Topological Polar Surface Area
63.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
6.19
Molar Refractivity
121.65
Admin
Created at
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Updated at
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