Structure database (LMSD)

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LM IDLMST05050006
Common NamePandaroside D
Systematic Name3β-[β-glucopyranosyloxyuronic acid]-16-hydroxy-5α,14β-cholest-16-ene-15,23-
dione
Synonyms-
Exact Mass
578.3819 (neutral)    Calculate m/z:
FormulaC33H54O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID52931556
InChIKeyIPAMPAAHHTZBHR-LCWPWZEWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H54O8/c1-17(2)14-20(34)15-18(3)23-8-9-24-22-7-6-19-16-21(10-12-32(19,4)25(22)11-13-33(23,24)5)40-31-28(37)26(35)27(36)29(41-31)30(38)39/h17-19,21-29,31,35-37H,6-16H2,1-5H3,(H,38,39)/t18-,19+,21+,22+,23-,24-,25+,26?,27+,28+,29?,31-,32+,33-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC(=O)CC(C)C)CC[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 Atoms41Rings5Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
582.70Topological Polar
Surface Area
135.59Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP6.28Molar
Refractivity
155.72