Structure database (LMSD)

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LM IDLMST05050022
Common NameNovaeguinoside A
Systematic Name6α-(4-O-sulfonato-β-D-quinovopyranosyloxy)-5α-cholest-9(11)-en-3β,24-diyl
disulfate
Synonyms(20R,24S)-6α-O-(4-O-sodium sulfato-β-D-quinovopyranosyl)-5α-cholest-9(11)-en-
3β,24-diyl disulfate
Exact Mass
804.2731 (neutral)    Calculate m/z:
FormulaC33H56O16S3
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID52931578
InChIKeyWMAGEOMJWFXWPG-SLZWFUGISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H56O16S3/c1-17(2)26(48-51(39,40)41)10-7-18(3)22-8-9-23-21-16-27(46-31-29(35)28(34)30(19(4)45-31)49-52(42,43)44)25-15-20(47-50(36,37)38)11-13-33(25,6)24(21)12-14-32(22,23)5/h12,17-23,25-31,34-35H,7-11,13-16H2,1-6H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/t18-,19-,20+,21+,22-,23+,25-,26+,27+,28-,29-,30-,31+,32-,33-/m1/s1
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SMILES
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](OS(=O)(=O)O)C(C)C)CC[C@@]4([H])[C@]3([H])C[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](C)O3)[C@@]2([H])C[C@@H](OS(=O)(=O)O)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 Atoms52Rings5Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
711.19Topological Polar
Surface Area
251.79Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
16
 logP9.71Molar
Refractivity
188.12