Structure database (LMSD)

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LM IDLMPR0102070030
Common NameLoganin pentaacetate
Systematic Name-
Synonyms-
Exact Mass
600.2054 (neutral)    Calculate m/z:
FormulaC27H36O15
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID443344
KEGG IDC11663
InChIKeyAEJMLRVPTZEQEF-HISSRJBZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H36O15/c1-11-19(37-13(3)29)8-17-18(25(33)34-7)9-36-26(21(11)17)42-27-24(40-16(6)32)23(39-15(5)31)22(38-14(4)30)20(41-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3/t11-,17+,19-,20+,21+,22+,23-,24+,26-,27-/m0/s1
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SMILES
C(=O)(O[C@H]1C[C@]2([H])C(C(=O)OC)=CO[C@H]([C@]2([H])[C@H]1C)O[C@H]1[C@@H]([C@H]([C@H](OC(C)=O)[C@H](O1)COC(=O)C)OC(=O)C)OC(C)=O)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings3Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
551.95Topological Polar
Surface Area
189.63Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
15
 logP2.99Molar
Refractivity
138.40