Structure Database (LMSD)

Common Name
Loganin pentaacetate
Systematic Name
Synonyms
LM ID
LMPR0102070030
Formula
C27H36O15
Exact Mass
Calculate m/z
600.205425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]

String Representations

InChiKey (Click to copy)
AEJMLRVPTZEQEF-HISSRJBZSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

Other Databases

KEGG ID
C11663
CHEBI ID
6514
PubChem CID
443344

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 3
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 551.95
Topological Polar Surface Area 189.63
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 15
logP 2.99
Molar Refractivity 138.40

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Created at
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Updated at
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