Structure database (LMSD)

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LM IDLMST05050004
Common NamePandaroside B
Systematic Name3β-[β-glucopyranosyloxyuronic acid]-16-hydroxy-5α,14β-poriferast-16-ene-15,
23-dione
Synonyms-
Exact Mass
634.3717 (neutral)    Calculate m/z:
FormulaC35H54O10
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID52931554
InChIKeyNRXAOKUYKSNYAW-JFYNOJOASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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(O)[C@H](O)C(C(=O)O)O2)C1
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StatusActive
ReferencesMarine natural products
John W. Blunt, Brent R. Copp, Murray H. G. Munro,
Peter T. Northcote and Michele R. Prinsep
Nat. Prod. Rep., 2011, 28, 196-268
Calculated physicochemical properties (?):
 Heavy Atoms45Rings5Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
629.60Topological Polar
Surface Area
172.89Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
10
 logP5.90Molar
Refractivity
166.82