Structure database (LMSD)

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LM IDLMPR0102070034
Common NameDeutzioside pentaacetate
Systematic Name-
Synonyms-
Exact Mass
556.1792 (neutral)    Calculate m/z:
FormulaC25H32O14
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID443350
KEGG IDC11669
InChIKeyCZTGVICQDJFDKK-OIQLKJBESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H32O14/c1-9-7-32-24(17-16(9)19(34-12(4)28)22-20(17)38-22)39-25-23(36-14(6)30)21(35-13(5)29)18(33-11(3)27)15(37-25)8-31-10(2)26/h7,15-25H,8H2,1-6H3/t15-,16-,17+,18-,19+,20-,21+,22+,23-,24+,25+/m1/s1
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SMILES
C(=O)(OC[C@@H]1[C@H]([C@@H]([C@@H](OC(C)=O)[C@@H](O1)O[C@@H]1OC=C(C)[C@@]2([H])[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@]21[H])OC(C)=O)OC(C)=O)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings4Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
498.84Topological Polar
Surface Area
175.86Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
14
 logP3.15Molar
Refractivity
127.96