Structure Database (LMSD)

Common Name
8-epi-11-Hydroxyiridodial glucoside pentaacetate
Systematic Name
Synonyms
LM ID
LMPR0102070032
Formula
C26H36O13
Exact Mass
Calculate m/z
556.215595
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)
LMOCIFYNGJTLCQ-BAWPQQCDSA-N
InChi (Click to copy)
InChI=1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3/t12-,19-,20-,21-,22-,23+,24-,25+,26+/m1/s1
SMILES (Click to copy)
C(=O)(OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@H]([C@@H]1OC(C)=O)OC(C)=O)O[C@@H]1OC=C(COC(=O)C)[C@@]2([H])CC[C@@H](C)[C@]21[H])C

Other Databases

KEGG ID
C11667
CHEBI ID
2327
PubChem CID
443348

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 3
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 519.71
Topological Polar Surface Area 163.33
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 13
logP 3.84
Molar Refractivity 132.06

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Created at
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Updated at
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