Structure Database (LMSD)

OH O H O OH HO HO O HO O H H H H O
Common Name
Pandaroside B
Systematic Name
3β-[β-glucopyranosyloxyuronic acid]-16-hydroxy-5α,14β-poriferast-16-ene-15,23-dione
Synonyms
LM ID
LMST05050004
Formula
C35H54O10
Exact Mass
Calculate m/z
634.3717
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Other Steroid conjugates [ST0505]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
NRXAOKUYKSNYAW-HDRDTERVSA-N
InChi (Click to copy)
InChI=1S/C35H54O10/c1-7-20(16(2)3)23(36)14-17(4)24-26(37)27(38)25-21-9-8-18-15-19(10-12-34(18,5)22(21)11-13-35(24,25)6)44-33-30(41)28(39)29(40)31(45-33)32(42)43/h16-22,25,28-31,33,37,39-41H,7-15H2,1-6H3,(H,42,43)/t17-,18+,19+,20-,21-,22+,25+,28+,29+,30-,31+,33-,34+,35-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)C([C@]([H])(C)CC(=O)[C@H](CC)C(C)C)=C(O)C(=O)[C@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pandaros acanthifolium (#458511)
Demospongiae (#6042)
Steroidal glycosides from the marine sponge Pandaros acanthifolium.,
Steroids, 2009
Pubmed ID: 19541002

Other Databases

CHEBI ID
187613
PubChem CID
44191571

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 629.60
Topological Polar Surface Area 172.89
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 5.90
Molar Refractivity 166.82

Admin

Created at
-
Updated at
9th Mar 2021