Structure database (LMSD)

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LM IDLMST05050003
Common NamePandaroside A
Systematic Name3β-[β-glucopyranosyl-(1-2)-β-glucopyranosyloxyuronic acid]-16-hydroxy-5α,
14β-poriferast-16-ene-15,23-dione
Synonyms-
Exact Mass
796.4245 (neutral)    Calculate m/z:
FormulaC41H64O15
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID52931553
InChIKeyQPUIFPMHOWTNLK-MMILJOGJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C41H64O15/c1-7-21(17(2)3)24(43)14-18(4)26-29(45)30(46)27-22-9-8-19-15-20(10-12-40(19,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-23,25,27-28,31-36,38-39,42,44-45,47-50H,7-16H2,1-6H3,(H,51,52)/t18-,19+,20+,21-,22-,23+,25?,27+,28-,31?,32+,33?,34+,35?,36+,38+,39-,40+,41-/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@H]3[C@@H](O)C(O)[C@H](O)C(CO)O3)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 Atoms56Rings6Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
764.99Topological Polar
Surface Area
254.11Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
15
 logP5.44Molar
Refractivity
202.51