Structure Database (LMSD)

Systematic Name
26-O-[β-D-glucopyranosyl]-25R-furostan-3β,22α,26-triol
Synonyms
LM ID
LMST01070001
Formula
C33H56O9
Exact Mass
Calculate m/z
596.392435
Sum Composition
ST 27:1;O4;Hex
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Furostanols and derivatives [ST0107]

String Representations

InChiKey (Click to copy)
FBJYDOQUXQMQSS-WILLDVSMSA-N
InChi (Click to copy)
InChI=1S/C33H56O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,34-39H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@H](C)[C@@](O)(CC[C@@H](C)CO[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1

Other Databases

PubChem CID
25041237

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 6
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 584.41
Topological Polar Surface Area 153.21
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 5.43
Molar Refractivity 158.79

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Created at
-
Updated at
31st Aug 2021