Structure database (LMSD)

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LM IDLMST01080006
Common Nameagavoside A
Systematic Name(25R)-12-oxo-5α-spirostan-3β-yl β-D-galactopyranoside
SynonymsAgavosid A; Agavoside A
Exact Mass
592.3611 (neutral)    Calculate m/z:
FormulaC33H52O9
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID52931435
KEGG IDC08885
CHEBI ID2513
InChIKeyNVCUAFIUMZCPGV-OOABTWBBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24?,26+,27+,28?,29?,30-,31+,32-,33-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O[C@H]2C(O)C(O)[C@@H](O)C(CO)O2)C1)CC[C@@H](C)CO6)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings7Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
569.41Topological Polar
Surface Area
141.12Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
9
 logP5.66Molar
Refractivity
155.82