Structure Database (LMSD)

Common Name
Gentiopicrin
Systematic Name
Synonyms
LM ID
LMPR0102070009
Formula
C16H20O9
Exact Mass
Calculate m/z
356.110735
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
DUAGQYUORDTXOR-GPQRQXLASA-N
InChi (Click to copy)
InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
SMILES (Click to copy)
O([C@@H]1OC=C2C(=O)OCC=C2[C@H]1C=C)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O

Other Databases

KEGG ID
C09782
CHEBI ID
5321
PubChem CID
88708
Cayman ID
25102

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 316.83
Topological Polar Surface Area 141.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 0.62
Molar Refractivity 84.59

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Created at
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Updated at
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